ORCID Profile
0000-0002-5442-0591
Current Organisations
Australian Nuclear Science and Technology Organisation
,
University of Technology Sydney
,
University of Wollongong
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Structural Chemistry and Spectroscopy | Functional Materials | Materials Engineering | Renewable Power and Energy Systems Engineering (excl. Solar Cells) | Materials engineering | Macromolecular and Materials Chemistry | Synthesis of Materials | Transition Metal Chemistry | Inorganic Chemistry | Chemical Sciences not elsewhere classified | Nanochemistry and Supramolecular Chemistry | Nanomaterials | Functional materials | Technology not elsewhere classified | Electronic and Magnetic Properties of Condensed Matter; Superconductivity | Electrochemical energy storage and conversion
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in the Chemical Sciences | Inorganic Industrial Chemicals | Hydrogen Storage | Energy Storage (excl. Hydrogen) | Energy Conservation and Efficiency in Transport | Expanding Knowledge in the Physical Sciences | Ceramics | Environmentally Sustainable Transport not elsewhere classified |
Related Links
Publications
Selective Binding of O2 over N2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
Publisher: American Chemical Society (ACS)
Date: 26-08-2011
DOI: 10.1021/JA205976V
Abstract: The air-free reaction between FeCl(2) and H(4)dobdc (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate) in a mixture of N,N-dimethylformamide (DMF) and methanol affords Fe(2)(dobdc)·4DMF, a metal-organic framework adopting the MOF-74 (or CPO-27) structure type. The desolvated form of this material displays a Brunauer-Emmett-Teller (BET) surface area of 1360 m(2)/g and features a hexagonal array of one-dimensional channels lined with coordinatively unsaturated Fe(II) centers. Gas adsorption isotherms at 298 K indicate that Fe(2)(dobdc) binds O(2) preferentially over N(2), with an irreversible capacity of 9.3 wt %, corresponding to the adsorption of one O(2) molecule per two iron centers. Remarkably, at 211 K, O(2) uptake is fully reversible and the capacity increases to 18.2 wt %, corresponding to the adsorption of one O(2) molecule per iron center. Mössbauer and infrared spectra are consistent with partial charge transfer from iron(II) to O(2) at low temperature and complete charge transfer to form iron(III) and O(2)(2-) at room temperature. The results of Rietveld analyses of powder neutron diffraction data (4 K) confirm this interpretation, revealing O(2) bound to iron in a symmetric side-on mode with d(O-O) = 1.25(1) Å at low temperature and in a slipped side-on mode with d(O-O) = 1.6(1) Å when oxidized at room temperature. Application of ideal adsorbed solution theory in simulating breakthrough curves shows Fe(2)(dobdc) to be a promising material for the separation of O(2) from air at temperatures well above those currently employed in industrial settings.
The rockbridgeite group approved and a new member, ferrorockbridgeite, (Fe2+,mn2+)2 (fe3+)3 (po4 )3 (oh)4 (h2 o), described from the hagendorf süd pegmatite, oberpfalz, bavaria
Publisher: Schweizerbart
Date: 07-06-2019
Facile Preparation of Free-Standing Carbon Nanotube Arrays Produced Using Two-Step Floating-Ferrocene Chemical Vapor Deposition
Publisher: American Chemical Society (ACS)
Date: 22-02-2012
DOI: 10.1021/AM201673V
Abstract: A two-step floating-ferrocene chemical vapor deposition method has been devised for the preparation of single-layered aligned carbon nanotube (CNT) arrays. In the first step, uniform Fe catalysts are in situ produced and coated on a Si substrate from ferrocene single-layered CNT arrays are prepared on these catalysts from ethylene in the second step. The effect of ferrocene loading on the distribution of Fe catalysts, as well as the morphology, diameter, and height of the CNT arrays, was investigated. A novel vacuum extraction process was employed to release the as-prepared CNT array from the Si wafer after water etching at 750 °C. The structural integrity of the free-standing arrays was preserved after the detachment process. The interface between the substrate and the as-grown CNT array was examined. The Fe catalyst distribution on the Si substrate remained homogeneous when the CNT array was removed, and the tops and bottoms of the arrays had different structures, suggesting that the arrays were formed predominantly by a base-growth mode. These free-standing arrays could potentially be applied in membrane or electronic applications.
Lithium migration in Li4 Ti5 O12 studied using in situ neutron powder diffraction
Publisher: American Chemical Society (ACS)
Date: 25-03-2014
DOI: 10.1021/CM5002779
Dynamic Solubility Limits in Nanosized Olivine LiFePO4
Publisher: American Chemical Society (ACS)
Date: 09-06-2011
DOI: 10.1021/JA2026213
Abstract: Because of its stability, nanosized olivine LiFePO(4) opens the door toward high-power Li-ion battery technology for large-scale applications as required for plug-in hybrid vehicles. Here, we reveal that the thermodynamics of first-order phase transitions in nanoinsertion materials is distinctly different from bulk materials as demonstrated by the decreasing miscibility gap that appears to be strongly dependent on the overall composition in LiFePO(4). In contrast to our common thermodynamic knowledge, that dictates solubility limits to be independent of the overall composition, combined neutron and X-ray diffraction reveals strongly varying solubility limits below particle sizes of 35 nm. A rationale is found based on modeling of the diffuse interface. Size confinement of the lithium concentration gradient, which exists at the phase boundary, competes with the in bulk energetically favorable compositions. Consequently, temperature and size diagrams of nanomaterials require complete reconsideration, being strongly dependent on the overall composition. This is vital knowledge for the future nanoarchitecturing of superior energy storage devices as the performance will heavily depend on the disclosed nanoionic properties.
Effects of Fluorine and Chromium Doping on the Performance of Lithium-Rich Li1+xMO2(M = Ni, Mn, Co) Positive Electrodes
Publisher: American Chemical Society (ACS)
Date: 13-12-2017
Local vibrational mechanism for negative thermal expansion: A combined neutron scattering and first-principles study
Publisher: Wiley
Date: 07-01-2010
A comparative study of SrCo0.8Nb0.2O3−δand SrCo0.8Ta0.2O3−δas low-temperature solid oxide fuel cell cathodes: effect of non-geometry f
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5TA07178J
Abstract: The crystal geometry factor was constrained for the first time to study the non-geometry factors that may affect the oxygen reduction reaction at the operating temperature of solid oxide fuel cells.
A comparative study of Rietveld phase analysis of cement clinker using neutron, laboratory X-ray, and synchrotron data
Publisher: Cambridge University Press (CUP)
Date: 03-2006
DOI: 10.1154/1.2040455
Abstract: Rietveld refinement using neutron, laboratory X-ray, and synchrotron powder diffraction data of NIST SRM clinker 8488 was performed. Quantitative phase analysis (QPA) results were compared between data, and with other studies. QPA results for the main phases in the clinker were found to be in agreement between the different data used here, and in and other studies, although the QPA of the tricalcium silicate polymorphs was shown to be inconsistent. The QPA results for the tricalcium aluminate phase varied between data types, and the neutron data were unable to distinguish this phase.
A custom battery for operando neutron powder diffraction studies of electrode structure
Publisher: International Union of Crystallography (IUCr)
Date: 30-01-2015
DOI: 10.1107/S1600576715000679
Abstract: Structure–property relations are central to understanding functional materials, and for battery research the use of neutron powder diffraction to reveal the atomistic and molecular-scale origin of battery performance characteristics is often essential. Although operando experiments of this kind are increasingly common as neutron sources and instrumentation advance, these experiments are hindered by the often large barrier presented by the preparation of whole batteries that yield a neutron diffraction signal from the electrode of interest that is sufficient to extract detailed structural information. This article presents a custom battery that is specifically designed for operando neutron powder diffraction. The battery is a pouch type and contains layers of positive and negative electrodes in a parallel-connecting stack. Importantly, the battery can be easily prepared in most laboratories, is configurable, and can be used with both lithium and sodium charge carriers. This paper provides some ex le operando neutron powder diffraction studies using this battery.
Understanding Rechargeable Battery Function Using In Operando Neutron Powder Diffraction
Publisher: Wiley
Date: 23-09-2020
Abstract: The performance of rechargeable batteries is influenced by the structural and phase changes of components during cycling. Neutron powder diffraction (NPD) provides unique and useful information concerning the structure-function relation of battery components and can be used to study the changes to component phase and structure during battery cycling, known as in operando measurement studies. The development and use of NPD for in operando measurements of batteries is summarized along with detailed experimental approaches that impact the insights gained by these. A summary of the information gained concerning battery function using in operando NPD measurements is provided, including the structural and phase evolution of electrode materials and charge-carrying ion diffusion pathways through these, which are critical to the development of battery technology.
Novel rattling of K atoms in aluminium-doped defect pyrochlore tungstate.
Publisher: IOP Publishing
Date: 04-07-2014
DOI: 10.1088/0953-8984/26/30/305401
Abstract: Rattling dynamics have been identified as fundamental to superconductivity in defect pyrochlore osmates and aluminium vanadium intermetallics, as well as low thermal conductivity in clathrates and filled skutterudites. Combining inelastic neutron scattering (INS) measurements and ab initio molecular dynamics (MD) simulations, we use a new approach to investigate rattling in the Al-doped defect pyrochlore tungstates: AAl0.33W1.67O6 (A = K, Rb, Cs). We find that although all the alkali metals rattle, the rattling of the K atoms is unique, not only among the tungstates but also among the analogous defect osmates, KOs2O6 and RbOs2O6. Detailed analysis of the MD trajectories reveals that two unique features set the K dynamics apart from the rest, namely, (1) quasi one-dimensional local diffusion within a cage, and (2) vibration at a range of frequencies. The local diffusion is driven by strongly anharmonic local potentials around the K atoms exhibiting a double-well structure in the direction of maximum displacement, which is also the direction of local diffusion. On the other hand, vibration at a range of frequencies is a consequence of the strong anisotropy in the local potentials around the K atoms as revealed by directional magnitude spectra. We present evidence to show that it is the smaller size rather than the smaller mass of the K rattler which leads to the unusual dynamics. Finally, we suggest that the occurrence of local diffusion and vibration at a range of frequencies in the dynamics of a single rattler, as found here for the K atoms, may open new possibilities for phonon engineering in thermoelectric materials.
The Ninth International Meeting of Pacific Rim Ceramic Societies (PAC RIM 9) incorporating AUSTCERAM 2011
Publisher: Cambridge University Press (CUP)
Date: 17-08-2012
In situ neutron diffraction observations of Ti-TiB composites
Publisher: Elsevier BV
Date: 09-2019
Crystal chemistry of the Pmnb polymorph of Li2MnSiO4
Publisher: Elsevier BV
Date: 04-2012
Elucidating Negative Thermal Expansion in MOF-5
Publisher: American Chemical Society (ACS)
Date: 09-09-2010
DOI: 10.1021/JP103212Z
Microscopic investigation of modified hydration kinetics in tricalcium silicate paste and mortar strength caused by dicalcium silicate addition
Publisher: Springer Science and Business Media LLC
Date: 04-2008
Abstract: It was recently revealed that some processes of hydrating tricalcium silicate are altered by the addition of dicalcium silicate. Previous neutron scattering results revealed two critical tri/dicalcium silicate compositions. At one composition, changes in the early time hydration kinetics were observed that result in the formation of more products (reflected in increased 28 day strength), despite dicalcium silicate being essentially unreactive at early times. At the other composition, changes in the early-time hydration kinetics were observed that correspond to reduced strength. The current work uses scanning electron microscope analysis with backscattered electron imaging of 50 day hydrated tri- and dicalcium silicate mortars to reveal that at the former critical composition increased hydration of the tricalcium silicate phase occurs, and at the latter critical composition, the amount of dicalcium silicate reacted is decreased.
In operando neutron diffraction study of the temperature and current rate-dependent phase evolution of LiFePO4 in a commercial battery
Publisher: Elsevier BV
Date: 02-2017
Comparison of the so-called CGR and NCR cathodes in commercial lithium-ion batteries using in situ neutron powder diffraction
Publisher: Cambridge University Press (CUP)
Date: 12-2014
DOI: 10.1017/S088571561400102X
Abstract: The evolution of the 003 reflection of the layered Li(Ni,Co,Mn)O 2 (CGR) and Li(Ni,Co,Al)O 2 (NCR) cathodes in commercial 18650 lithium-ion batteries during charge/discharge were determined using in situ neutron powder diffraction. The 003 reflection is chosen as it is the stacking axis of the layered structure and shows the largest change during charge/discharge. The comparison between these two cathodes shows that the NCR cathode exhibits an unusual contraction near the charged state and during the potentiostatic step, where the potentiostatic step is recommended by the manufacturer. This feature is not shown to the same degree by the CGR cathode. The behavior is likely related to the compositions of these cathodes, the amount of Li/Ni site mixing and the presence of Al or Mn.
An Easy‐to‐Use Custom‐Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries
Publisher: Wiley
Date: 10-2022
Abstract: Invited for this month's cover is the group of Daniel R. Sørensen at the University of Aarhus (Denmark) and at the University of Lund (Sweden). The cover picture shows a battery cell designed for in operando neutron powder diffraction. The picture seeks to illustrate the experiment process where lithium ions are moving into the crystal structure of the battery cathode during discharge. This leads to changes in the crystal structure that are very important to understand for optimizing the battery materials. These structural changes are probed in operando by neutron powder diffraction, and neutrons are especially suited for probing the location of Li‐ion compared with similar techniques such as X‐ray diffraction. The beauty of using neutrons is also that their penetrating power allows for investigating the battery without the need for windows of any kind. Read the full text of their Research Article at 10.1002/cmtd.202200046 .
Cover Picture: An Easy‐to‐Use Custom‐Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries (Chem. Methods 10/2022)
Publisher: Wiley
Date: 10-2022
Structural evidence for Mg-doped LiFePO4 electrode polarisation in commercial Li-ion batteries
Publisher: Elsevier BV
Date: 08-2018
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
Publisher: Royal Society of Chemistry (RSC)
Date: 28-08-2014
DOI: 10.1039/C4SC02064B
Hydrogen-Containing Na3HTi1–xMnxF8 Narrow-Band Phosphor for Light-Emitting Diodes
Publisher: American Chemical Society (ACS)
Date: 16-01-2019
Concentration-Dependent Binding of CO2 and CD4 in UiO-66(Zr)
Publisher: American Chemical Society (ACS)
Date: 23-03-2015
DOI: 10.1021/JP512501K
Gallium-Doped Li7La3Zr2O12 Garnet-Type Electrolytes with High Lithium-Ion Conductivity
Publisher: American Chemical Society (ACS)
Date: 05-01-2017
Abstract: Owing to their high conductivity, crystalline Li
A microstructural and neutron-diffraction study on the interactions between microwave-irradiated multiwalled carbon nanotubes and hydrogen
Publisher: Springer Science and Business Media LLC
Date: 06-10-2016
Diffraction study on the thermal stability of Ti3 SiC 2 /TiC/TiSi2 composites in vacuum
Publisher: AIP
Date: 2009
DOI: 10.1063/1.3295608
Structural Insight into Layer Gliding and Lattice Distortion in Layered Manganese Oxide Electrodes for Potassium-Ion Batteries
Publisher: Wiley
Date: 28-06-2019
Preparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction
Publisher: International Union of Crystallography (IUCr)
Date: 29-11-2022
DOI: 10.1107/S1600576722009888
Abstract: The quantitative phase analysis using X-ray diffraction of pyrite ore concentrate s les extracted from the Thackaringa mine is problematic due to poor particle statistics, microabsorption and preferred orientation. The influence of s le preparation on these issues has been evaluated, with ball milling of the powder found most suitable for accurate and precise quantitative phase analysis. The milling duration and other aspects of s le preparation have been explored, resulting in accurate phase reflection intensities when particle sizes are below 5 µm. Quantitative phase analysis on those s les yielded precise phase fractions with standard deviations below 0.3 wt%. Some discrepancy between the elemental composition obtained using X-ray powder diffraction data and that determined using wavelength-dispersive X-ray fluorescence was found, and is thought to arise from unaccounted for crystalline phase substitution and the possible presence of an amorphous phase. This study provides a methodology for the precise and accurate quantitative phase analysis of X-ray powder diffraction data of pyrite ore concentrate from the Thackaringa mine and a discussion of the limitations of the method. The optimization process reveals the importance of confirming reproducibility on new s les, with as much prior knowledge as possible.
Electrochemistry and structure of the cobalt-free Li1+x MO2 (M = Li, Ni, Mn, Fe) composite cathode
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4CP02864C
Abstract: Understanding the electrochemical mechanism of the cobalt-free (Li 0.80(4) Ni 0.20(4) )(Li 0.20(4) Ni 0.13(4) Mn 0.33 Fe 0.33 )O 2 cathode using operando neutron powder-diffraction.
Inelastic neutron scattering investigation of hydrating tricalcium and dicalcium silicate mixture pastes: Ca(OH)2 formation and evolution of strength
Publisher: Springer Science and Business Media LLC
Date: 07-2006
Abstract: The hydration of controlled tricalcium and dicalcium silicate mixtures was investigated using inelastic neutron scattering. The amount of Ca(OH) 2 produced by each mixture was quantified based on the vibrational mode at approximately 41 meV. The results of compressive strength testing correlate with the amount of Ca(OH) 2 produced and with previous results from quasielastic neutron scattering. These results establish a link between hydration mechanics and the evolution of hydration products leading to desirable properties, such as strength.
Insights into Selective Gas Sorbent Functionality Gained by Using Time‐Resolved Neutron Diffraction
Publisher: Wiley
Date: 22-05-2018
Abstract: An understanding of the atomic-scale interactions between gas sorbent materials and their molecular guests is essential for the identification of the origins of desirable function and the rational optimization of performance. However, characterizations performed on equilibrated sorbent-guest systems may not accurately represent their behavior under dynamic operating conditions. The emergence of fast (minute-scale) neutron powder diffraction coupled with direct, real-time quantification of gas uptake opens up new possibilities for obtaining knowledge about concentration-dependent effects of guest loading upon function-critical features of sorbent materials, including atomic structure, diffusion pathways, and thermal expansion of the sorbent framework. This article presents a detailed investigation of the ultramicroporous metal-organic framework [Cu
Phase Evolution and Intermittent Disorder in Electrochemically Lithiated Graphite Determined Using in Operando Neutron Diffraction
Publisher: American Chemical Society (ACS)
Date: 21-02-2020
TiO2 nanoparticles synthesized by the molten salt method as a dual functional material for dye-sensitized solar cells
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2RA00041E
In-situ Neutron Diffraction Study of a High Voltage Li(Ni0.42 Mn0.42 Co0.16 )O2 /Graphite Pouch Cell
Publisher: Elsevier BV
Date: 10-2015
Voltammetric Enhancement of Li-Ion Conduction in Al-Doped Li7–xLa3Zr2O12 Solid Electrolyte
Publisher: American Chemical Society (ACS)
Date: 19-07-2017
Guest adsorption in the nanoporous metal-organic framework Cu 3(1,3,5-benzenetricarboxylate)2: Combined in situ X-ray diffraction and vapor sorption
Publisher: American Chemical Society (ACS)
Date: 05-08-2014
DOI: 10.1021/CM501138G
Removal of natural organic matter in water using functionalised carbon nanotube buckypaper
Publisher: Elsevier BV
Date: 08-2013
Wombat and Echidna: The Powder Diffractometers
Publisher: Informa UK Limited
Date: 23-10-2009
Bulk and Surface Properties Regulation of Single/Double Perovskites to Realize Enhanced Oxygen Evolution Reactivity
Publisher: Wiley
Date: 04-05-2020
Anisotropic Thermal and Guest-Induced Responses of an Ultramicroporous Framework with Rigid Linkers
Publisher: Wiley
Date: 08-03-2018
Abstract: The interdependent effects of temperature and guest uptake on the structure of the ultramicroporous metal-organic framework [Cu
Synthetic Pathway Determines the Nonequilibrium Crystallography of Li- and Mn-Rich Layered Oxide Cathode Materials
Publisher: American Chemical Society (ACS)
Date: 10-02-2021
Proceedings of the 2014 Australian X-ray Analytical Association Workshops, Conference, and Exhibition
Publisher: Cambridge University Press (CUP)
Date: 12-2014
Structural changes in a commercial lithium-ion battery during electrochemical cycling: An in situ neutron diffraction study
Publisher: Elsevier BV
Date: 15-12-2010
Developing high-voltage spinel LiNi(0.5)Mn(1.5)O(4)cathodes for high-energy-density lithium-ion batteries: current achievements and future prospects
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0TA02812F
Abstract: This paper highlights current research progress and future prospects of high-voltage spinel LiNi 0.5 Mn 1.5 O 4 cathode for next-generation high-enegy-density lithium-ion batteries.
Structure of the Li4 Ti5 O12 anode during charge-discharge cycling
Publisher: Cambridge University Press (CUP)
Date: 10-11-2014
DOI: 10.1017/S0885715614001067
Abstract: The structural evolution of the “zero-strain” Li 4 Ti 5 O 12 anode within a functioning Li-ion battery during charge–discharge cycling was studied using in situ neutron powder-diffraction, allowing correlation of the anode structure to the measured charge–discharge profile. While the overall lattice response controls the “zero-strain” property, the oxygen atom is the only variable in the atomic structure and responds to the oxidation state of the titanium, resulting in distortion of the TiO 6 octahedron and contributing to the anode's stability upon lithiation/delithiation. Interestingly, the trend of the octahedral distortion on charge–discharge does not reflect that of the lattice parameter, with the latter thought to be influenced by the interplay of lithium location and quantity. Here we report the details of the TiO 6 octahedral distortion in terms of the O–Ti–O bond angle that ranges from 83.7(3)° to 85.4(5)°.
Quantum critical behaviour in the (Cr97.8Si2.2)100−yMoy alloy system
Publisher: AIP Publishing
Date: 04-04-2013
DOI: 10.1063/1.4798614
Abstract: The Cr-Si system offers an ideal reference alloy as a case study to follow the evolution of the well-known first-order magnetic transition in dilute Cr-Si by doping with Mo, which is iso-electronic with Cr. This alloy system, in addition, then also offers the opportunity to search for effects of quantum criticality (QC) associated with the process of driving the Néel transition temperature (TN) to zero. Previous investigations on the ternary (Cr97.8Si2.2)100−yMoy alloy system (0 ≤ y ≤ 9) indicated possible quantum critical behaviour at a critical concentration yc ≈ 3.8. The present paper extends these studies to additional concentrations in the alloy series, as well as to explore key indicators of QC, such as Hall coefficient (RH) and magnetic susceptibility (χ) measurements. Recent results indicate the possible existence of two critical points in the (Cr97.8Si2.2)100−yMoy alloy system. The first critical point at yc1 is postulated to be related to the concentration where the first-order transition gives way to a second-order-like continuous magnetic phase transition. Behaviour normally associated with QC is observed at the second critical concentration yc2, accompanying a transition to paramagnetism.
Temperature dependence of alkali-metal rattling dynamics in the β-pyrochlores, AOs2O6 (A = K, Rb, Cs), from MD simulation.
Publisher: IOP Publishing
Date: 16-05-2014
DOI: 10.1088/0953-8984/26/23/235401
Abstract: We investigate the temperature response of the alkali-metal rattling modes in β-pyrochlores, AOs2O6 (A = K, Rb, Cs), from the results of ab initio molecular dynamics (MD) simulations performed at 20 K, 100 K and 300 K. Our results show that the temperature response of the T1u mode is clearly different from that of the T2g mode for all three pyrochlores. In this regard, two features are of particular note for both K and Rb (1) the T1u mode exhibits a distinctly stronger softening response with decreasing temperature compared to the T2g mode, and (2) the T1u mode becomes stronger and sharper with decreasing temperature. These two findings suggest that the T1u mode is significantly more anharmonic and sensitive to the cage dynamics than the T2g mode. Examination of the local potentials around the alkali-metal atoms reveals that K has the flattest and most anharmonic potential at all temperatures while Cs exhibits the narrowest potential. The temperature dependence of the local potentials reveals that, for K, the potential at a higher temperature is not a simple extrapolation to higher energy of that at a lower temperature. Instead, we find significant reconstruction of the potential at different temperatures. Finally, we explore the temperature response of the coupling between the alkali metals and find a complex temperature dependence which suggests that the origin of the coupling may be more complex than a pure Coulomb interaction. We also find an unexpected increase in the static disorder of the system at low temperatures for the K and Rb pyrochlores.
Proton dynamics in phosphotungstic acid impregnated mesoporous silica proton exchange membrane materials
Publisher: Elsevier BV
Date: 07-2017
In situ diffraction study of thermal decomposition in Maxthal Ti 2 AlC
Publisher: Elsevier BV
Date: 2011
Powder sample-positioning system for neutron scattering allowing gas delivery in top-loading cryofurnaces
Publisher: International Union of Crystallography (IUCr)
Date: 08-03-2016
DOI: 10.1107/S1600576716001965
Abstract: A system for positioning powder s les in top-loading cryofurnaces during neutron scattering experiments, while facilitating the successive delivery of gas doses at set temperatures to the s le, has been designed and tested. The positioning system is compatible with a Hiden Isochema IMI instrument as a gas-dosing platform, enabling gases to be delivered to the s le through a centrally located and thermally stabilized capillary line and valve. The positioning system separates into an upper and a lower section, with the lower section enabling the s le to be isolated and inserted into a glove box. This work describes the system using ex le neutron powder diffraction results obtained with this system in closed-cycle cryofurnaces.
The storage degradation of an 18650 commercial cell studied using neutron powder diffraction
Publisher: Elsevier BV
Date: 2018
Cation disorder in NaW2 O6δ ·nH 2-z O post-ion exchange with K, Rb, Sr, and Cs
Publisher: Elsevier BV
Date: 06-2011
Cover Feature: Insights into Selective Gas Sorbent Functionality Gained by Using Time‐Resolved Neutron Diffraction (ChemPlusChem 7/2018)
Publisher: Wiley
Date: 13-06-2018
Capacity Enhancement of the Quenched Li-Ni-Mn-Co Oxide High-voltage Li-ion Battery Positive Electrode
Publisher: Elsevier BV
Date: 05-2017
Lattice response of the porous coordination framework Zn(hba) to guest adsorption
Publisher: Cambridge University Press (CUP)
Date: 02-08-2017
DOI: 10.1017/S0885715617000720
Abstract: Analysis of in situ neutron powder diffraction data collected for the porous framework material Zn(hba) during gas adsorption reveals a two-stage response of the host lattice to increasing CO 2 guest concentration, suggesting progressive occupation of multiple CO 2 adsorption sites with different binding strengths. The response of the lattice to moderate CH 4 guest concentrations is virtually indistinguishable from the response to CO 2 , demonstrating that the influence of host–guest interactions on the Zn(hba) framework is defined more strongly by the concentration than by the identity of the guests.
A combined DFT and NPD approach to determine the structure and composition of the ε-phase of tungsten boride
Publisher: Elsevier BV
Date: 10-2023
A niobium and tantalum co-doped perovskite cathode for solid oxide fuel cells operating below 500 °c
Publisher: Springer Science and Business Media LLC
Date: 03-01-2017
DOI: 10.1038/NCOMMS13990
Abstract: The slow activity of cathode materials is one of the most significant barriers to realizing the operation of solid oxide fuel cells below 500 °C. Here we report a niobium and tantalum co-substituted perovskite SrCo 0.8 Nb 0.1 Ta 0.1 O 3−δ as a cathode, which exhibits high electroactivity. This cathode has an area-specific polarization resistance as low as ∼0.16 and ∼0.68 Ω cm 2 in a symmetrical cell and peak power densities of 1.2 and 0.7 W cm −2 in a Gd 0.1 Ce 0.9 O 1.95 -based anode-supported fuel cell at 500 and 450 °C, respectively. The high performance is attributed to an optimal balance of oxygen vacancies, ionic mobility and surface electron transfer as promoted by the synergistic effects of the niobium and tantalum. This work also points to an effective strategy in the design of cathodes for low-temperature solid oxide fuel cells.
High-resolution diffraction reveals magnetoelastic coupling and coherent phase separation in tetragonal CuMnAs
Publisher: American Physical Society (APS)
Date: 14-09-2022
Extreme compressibility in LnFe(CN)6 coordination framework materials via molecular gears and torsion springs
Publisher: Springer Science and Business Media LLC
Date: 11-01-2016
DOI: 10.1038/NCHEM.2431
Abstract: The mechanical flexibility of coordination frameworks can lead to a range of highly anomalous structural behaviours. Here, we demonstrate the extreme compressibility of the LnFe(CN)6 frameworks (Ln = Ho, Lu or Y), which reversibly compress by 20% in volume under the relatively low pressure of 1 GPa, one of the largest known pressure responses for any crystalline material. We delineate in detail the mechanism for this high compressibility, where the LnN6 units act like torsion springs synchronized by rigid Fe(CN)6 units performing the role of gears. The materials also show significant negative linear compressibility via a cam-like effect. The torsional mechanism is fundamentally distinct from the deformation mechanisms prevalent in other flexible solids and relies on competition between locally unstable metal coordination geometries and the constraints of the framework connectivity, a discovery that has implications for the strategic design of new materials with exceptional mechanical properties.
Erratum: Novel K rattling: A new route to thermoelectric materials? (Journal of Applied Physics (2014) 115 (033703))
Publisher: AIP Publishing
Date: 11-04-2014
DOI: 10.1063/1.4871185
Evaluation of undoped and M-doped TiO2, where M = Sn, Fe, Ni/Nb, Zr, V, and Mn, for lithium-ion battery applications prepared by the molten-salt method
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA00206K
Abstract: Bare and Fe, Zr, Sn, Mn, V and Ni/Nb doped TiO 2 prepared by the molten salt method, amongst these the Zr-doped s le exhibited a stable reversible capacity.
Chromium Ion Pair Luminescence: A Strategy in Broadband Near-Infrared Light-Emitting Diode Design
Publisher: American Chemical Society (ACS)
Date: 04-11-2021
DOI: 10.1021/JACS.1C08334
Abstract: Portable near-infrared (NIR) light sources are in high demand for applications in spectroscopy, night vision, bioimaging, and many others. Typical phosphor designs feature isolated Cr
Comparison of thermal stability in MAX211 and 312 phases
Publisher: IOP Publishing
Date: 11-2010
A new type of cubic-stacked layer structure in anthoinite, AlWO3(OH)3
Publisher: Mineralogical Society of America
Date: 25-03-2010
DOI: 10.2138/AM.2010.3377
Continuous negative-to-positive tuning of thermal expansion achieved by controlled gas sorption in porous coordination frameworks
Publisher: Springer Science and Business Media LLC
Date: 19-11-2018
DOI: 10.1038/S41467-018-06850-6
Abstract: Control of the thermomechanical properties of functional materials is of great fundamental and technological significance, with the achievement of zero or negative thermal expansion behavior being a key goal for various applications. A dynamic, reversible mode of control is demonstrated for the first time in two Prussian blue derivative frameworks whose coefficients of thermal expansion are tuned continuously from negative to positive values by varying the concentration of adsorbed CO 2 . A simple empirical model that captures site-specific guest contributions to the framework expansion is derived, and displays excellent agreement with the observed lattice behaviour.
Structural Evolution and High-Voltage Structural Stability of Li(NixMnyCoz)O2 Electrodes
Publisher: American Chemical Society (ACS)
Date: 17-12-2019
Crystallographic origin of cycle decay of the high-voltage LiNi0.5Mn1.5O4 spinel lithium-ion battery electrode
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CP00947F
Abstract: Crystallographic structural study of the capacity decay of the LiNi 0.5 Mn 1.5 O 4 ||Li 4 Ti 5 O 12 18650-type battery using operando neutron powder diffraction.
Structure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimite
Publisher: American Chemical Society (ACS)
Date: 12-04-2013
DOI: 10.1021/CM400129Z
In Situ Neutron Powder Diffraction of Li6C60 for Hydrogen Storage
Publisher: American Chemical Society (ACS)
Date: 19-08-2015
Br-doped Li4 Ti5 O12 and composite TiO 2 anodes for Li-ion batteries: Synchrotron X-ray and in situ neutron diffraction studies
Publisher: Wiley
Date: 09-2011
Dual-supramolecular contacts induce extreme Hofmann framework distortion and multi-stepped spin-crossover
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0DT04007J
Abstract: A ligand with dual-supramolecular contact character has been exploited to induce extreme Hofmann framework distortion and a resultant multi-stepped spin-crossover transition behaviour with a mismatch between structural and spin-state periodicity.
Lithium self-diffusion in a model lithium garnet oxide Li5La3Ta2O12: A combined quasi-elastic neutron scattering and molecular dynamics study
Publisher: Elsevier BV
Date: 12-2017
Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems
Publisher: Cambridge University Press (CUP)
Date: 03-2005
DOI: 10.1154/1.1810156
Abstract: The measurement of lattice parameters using the Le Bail method was shown to be inappropriate for a complex, low symmetry, structure, even with high resolution synchrotron diffraction data. The method failed as a result of ambiguous indexing in the absence of constraints on diffraction intensities, that arise when a structural model is used, combined with the large number of reflections. A caution for the use of the Le Bail and other whole-powder pattern decomposition methods is presented, particularly for high reflection density data.
Enhanced Rate-Capability and Cycling-Stability of 5 V SiO2- and Polyimide-Coated Cation Ordered LiNi0.5Mn1.5O4 Lithium-Ion Battery Positive Electrodes
Publisher: American Chemical Society (ACS)
Date: 09-02-2017
Negative Thermal Expansion in LnCo(CN)6 (Ln=La, Pr, Sm, Ho, Lu, Y): Mechanisms and Compositional Trends
Publisher: Wiley
Date: 09-04-2013
Interpenetration as a Mechanism for Negative Thermal Expansion in the Metal–Organic Framework Cu3(btb)2 (MOF‐14)
Publisher: Wiley
Date: 04-2014
Abstract: Metal–organic framework materials (MOFs) have recently been shown in some cases to exhibit strong negative thermal expansion (NTE) behavior, while framework interpenetration has been found to reduce NTE in many materials. Using powder and single‐crystal diffraction methods we investigate the thermal expansion behavior of interpenetrated Cu 3 (btb) 2 (MOF‐14) and find that it exhibits an anomalously large NTE effect. Temperature‐dependent structural analysis shows that, contrary to other interpenetrated materials, in MOF‐14 the large positive thermal expansion of weak interactions that hold the interpenetrating networks together results in a low‐energy contractive distortion of the overall framework structure, demonstrating a new mechanism for NTE.
Time-resolved quasielastic neutron scattering study of the hydration of tricalcium silicate: Effects of CaCl2 and sucrose
Publisher: Elsevier BV
Date: 11-2006
In situ neutron-diffraction study of the Ti38V30Cr14Mn18 structure during hydrogenation
Publisher: Elsevier BV
Date: 11-2013
A Rietveld refinement investigation of a Mg-stabilized triclinic tricalcium silicate using synchrotron X-ray powder diffraction data
Publisher: Cambridge University Press (CUP)
Date: 12-2004
DOI: 10.1154/1.1810155
Abstract: A Mg-stabilized triclinic tricalcium silicate form of type Ca 3− x Mg x SiO 5 , T 3 , was synthesized. Rietveld analysis using synchrotron X-ray powder diffraction data suggested that unlike the T 1 form, the T 3 structure was unmodulated. This refinement illustrated that the only existing model for a triclinic form of tricalcium silicate (T 1 ) can be used to describe the nonmodulated T 3 form.
Inelastic neutron scattering of H2 adsorbed in HKUST-1
Publisher: Elsevier BV
Date: 10-2007
Time-dependent in-situ neutron diffraction investigation of a Li(Co 0.16 Mn1.84 )O4 cathode
Publisher: American Chemical Society (ACS)
Date: 11-10-2011
DOI: 10.1021/JP2026237
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc)
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2DT12138G
Abstract: The hydrogen storage properties of Fe(2)(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate) and an oxidized analog, Fe(2)(O(2))(dobdc), have been examined using several complementary techniques, including low-pressure gas adsorption, neutron powder diffraction, and inelastic neutron scattering. These two metal-organic frameworks, which possess one-dimensional hexagonal channels decorated with unsaturated iron coordination sites, exhibit high initial isosteric heats of adsorption of -9.7(1) and -10.0(1) kJ mol(-1), respectively. Neutron powder diffraction has allowed the identification of three D(2) binding sites within the two frameworks, with the closest contacts corresponding to Fe-D(2) separations of 2.47(3) and 2.53(5) Å, respectively. Inelastic neutron scattering spectra, obtained from p-H(2) (para-H(2)) and D(2)-p-H(2) mixtures adsorbed in Fe(2)(dobdc), reveal weak interactions between two neighboring adsorption sites, a finding that is in opposition to a previous report of possible 'pairing' between neighboring H(2) molecules.
Molecular dynamics evidence for alkali-metal rattling in the β-pyrochlores, AOs2O6 (A = K, Rb, Cs).
Publisher: IOP Publishing
Date: 31-10-2013
DOI: 10.1088/0953-8984/25/47/475404
Abstract: We have used ab initio molecular dynamics simulations validated against inelastic neutron scattering data to study alkali-metal dynamics in the β-pyrochlore osmates AOs2O6 (A=K, Rb, Cs) at 300 K to gain insight into the microscopic nature of rattling dynamics in these materials. Our results provide new evidence at the microscopic level for rattling dynamics: (1) the elemental magnitude spectra calculated from the MD show a striking dominance by the alkali metals at low energies indicating weak coupling to the cage, (2) the atomic root-mean-square displacements for the alkali metals are significantly larger than for the other atoms, e.g., 25% and 150% larger than O and Os, respectively, in KOs2O6, and (3) motions of the alkali metals are weakly correlated to the dynamics in their immediate environment, e.g. K in KOs2O6 is 6 times less sensitive to its local environment than Os, indicating weak bonding of the K. There is broadening of the elemental spectra of the alkali metals from Cs to K corresponding to a similar broadening of the local potential around these atoms as determined from potential of mean-force calculations. This feature of the spectra is partly explained by the well-known increase in the relative cage volume with decreasing atomic size of the alkali metal. We find that for the smallest rattler in this series (K) the larger relative cage volume allows this atom freedom to explore a large space inside the cage leading to vibration at a broader range of frequencies, hence a broader spectrum. Thus, since K is considered the best rattler in this series, these findings suggest that a significant feature of a good rattler is the ability to vibrate at several different but closely spaced frequencies.
Garnet-Type Fast Li-Ion Conductors with High Ionic Conductivities for All-Solid-State Batteries
Publisher: American Chemical Society (ACS)
Date: 31-03-2017
Abstract: All-solid-state Li-ion batteries with metallic Li anodes and solid electrolytes could offer superior energy density and safety over conventional Li-ion batteries. However, compared with organic liquid electrolytes, the low conductivity of solid electrolytes and large electrolyte/electrode interfacial resistance impede their practical application. Garnet-type Li-ion conducting oxides are among the most promising electrolytes for all-solid-state Li-ion batteries. In this work, the large-radius Rb is doped at the La site of cubic Li
Kinetic limitations in the Mg–Si–H system
Publisher: Elsevier BV
Date: 08-2011
In situ neutron powder diffraction studies of lithium-ion batteries
Publisher: Springer Science and Business Media LLC
Date: 26-10-2011
The Origin of Capacity Fade in the Li2MnO3·LiMO2 (M = Li, Ni, Co, Mn) Microsphere Positive Electrode: An Operando Neutron Diffraction and Transmis
Publisher: American Chemical Society (ACS)
Date: 06-07-2016
DOI: 10.1021/JACS.6B03932
Abstract: The mechanism of capacity fade of the Li2MnO3·LiMO2 (M = Li, Ni, Co, Mn) composite positive electrode within a full cell was investigated using a combination of operando neutron powder diffraction and transmission X-ray microscopy methods, enabling the phase, crystallographic, and morphological evolution of the material during electrochemical cycling to be understood. The electrode was shown to initially consist of 73(1) wt % R3̅m LiMO2 with the remaining 27(1) wt % C2/m Li2MnO3 likely existing as an intergrowth. Cracking in the Li2MnO3·LiMO2 electrode particle under operando microscopy observation was revealed to be initiated by the solid-solution reaction of the LiMO2 phase on charge to 4.55 V vs Li(+)/Li and intensified during further charge to 4.7 V vs Li(+)/Li during the concurrent two-phase reaction of the LiMO2 phase, involving the largest lattice change of any phase, and oxygen evolution from the Li2MnO3 phase. Notably, significant healing of the generated cracks in the Li2MnO3·LiMO2 electrode particle occurred during subsequent lithiation on discharge, with this rehealing being principally associated with the solid-solution reaction of the LiMO2 phase. This work reveals that while it is the reduction of lattice size of electrode phases during charge that results in cracking of the Li2MnO3·LiMO2 electrode particle, with the extent of cracking correlated to the magnitude of the size change, crack healing is possible in the reverse solid-solution reaction occurring during discharge. Importantly, it is the phase separation during the two-phase reaction of the LiMO2 phase that prevents the complete healing of the electrode particle, leading to pulverization over extended cycling. This work points to the minimization of behavior leading to phase separation, such as two-phase and oxygen evolution, as a key strategy in preventing capacity fade of the electrode.
Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study
Publisher: IOP Publishing
Date: 24-04-2009
DOI: 10.1088/0957-4484/20/20/204025
Abstract: Hydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu3(1,3,5-benzenetricarboxylate)2), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site this explains the relatively high binding energies and short H2-metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H2 molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H2 has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed.
Broadening Phosphor-Converted Light-Emitting Diode Emission: Controlling Disorder
Publisher: American Chemical Society (ACS)
Date: 07-11-2022
Local bonds anomalies and dynamics in bismuth ferrite
Publisher: AIP Publishing
Date: 13-03-2017
DOI: 10.1063/1.4978637
Abstract: The temperature evolution of the chemical and magnetic sublattice of bismuth ferrite has been investigated by neutron scattering below room temperature. Although the bulk lattice structure performed as expected, anomalies were measured in the local Bi-Fe and Fe-O bond lengths around 205 K, distorting the Fe polyhedra. The intensity and width of magnetic Bragg reflections were observed not to monotonically decrease as the system cooled, with distinct anomalies at 205 K. Inelastic neutron scattering above and below the 205 K transition revealed no significant difference in the low energy acoustic phonon. These insights will underpin and stimulate more detailed work aimed at understanding further the bismuth ferrite ordering taking place around 205 K.
Effect of AlF3-Coated Li4Ti5O12 on the Performance and Function of the LiNi0.5Mn1.5O4||Li4Ti5O12 Full Battery—An in-operando Neutron Powder Diffraction Study
Publisher: Frontiers Media SA
Date: 10-09-2018
Direct evidence of concurrent solid-solution and two-phase reactions and the nonequilibrium structural evolution of LiFePO 4
Publisher: American Chemical Society (ACS)
Date: 30-04-2012
DOI: 10.1021/JA301187U
Abstract: Lithium-ion batteries power many portable devices and in the future are likely to play a significant role in sustainable-energy systems for transportation and the electrical grid. LiFePO(4) is a candidate cathode material for second-generation lithium-ion batteries, bringing a high rate capability to this technology. LiFePO(4) functions as a cathode where delithiation occurs via either a solid-solution or a two-phase mechanism, the pathway taken being influenced by s le preparation and electrochemical conditions. The details of the delithiation pathway and the relationship between the two-phase and solid-solution reactions remain controversial. Here we report, using real-time in situ neutron powder diffraction, the simultaneous occurrence of solid-solution and two-phase reactions after deep discharge in nonequilibrium conditions. This work is an ex le of the experimental investigation of nonequilibrium states in a commercially available LiFePO(4) cathode and reveals the concurrent occurrence of and transition between the solid-solution and two-phase reactions.
Quasielastic and inelastic neutron scattering study of the hydration of monoclinic and triclinic tricalcium silicate
Publisher: Elsevier BV
Date: 08-2006
In Situ Neutron Diffraction Solidification Analyses of Rare Earth Reinforced Hypoeutectic and Hypereutectic Aluminum–Silicon Alloys
Publisher: Springer International Publishing
Date: 2020
Scrutinizing negative thermal expansion in MOF-5 by scattering techniques and ab initio calculations
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C2DT31491F
Abstract: Complementary experimental techniques and ab initio calculations were used to determine the origin and nature of negative thermal expansion (NTE) in the archetype metal-organic framework MOF-5 (Zn(4)O(1,4-benzenedicarboxylate)(3)). The organic linker was probed by inelastic neutron scattering under vacuum and at a gas pressure of 175 bar to distinguish between the pressure and temperature responses of the framework motions, and the local structure of the metal centers was studied by X-ray absorption spectroscopy. Multi-temperature powder- and single-crystal X-ray and neutron diffraction was used to characterize the polymeric nature of the s le and to quantify NTE over the large temperature range 4-400 K. Ab initio calculations complement the experimental data with detailed information on vibrational motions in the framework and their correlations. A uniform and comprehensive picture of NTE in MOF-5 has been drawn, and we provide direct evidence that the main contributor to NTE is translational transverse motion of the aromatic ring, which can be d ened by applying a gas pressure to the s le. The linker motion is highly correlated rather than local in nature. The relative energies of different framework vibrations populated in MOF-5 are suggested by analysis of neutron diffraction data. We note that the lowest-energy motion is a librational motion of the aromatic ring which does not contribute to NTE. The libration is followed by transverse motion of the linker and the carboxylate group. These motions result in unit-cell contraction with increasing temperature.
Formation and conductivity studies of lithium argyrodite solid electrolytes using in-situ neutron diffraction
Publisher: Elsevier BV
Date: 2013
Ultramicroporous MOF with high concentration of vacant Cu-II sites
Publisher: American Chemical Society (ACS)
Date: 30-07-2014
DOI: 10.1021/CM502189C
Frontispiece: Anisotropic Thermal and Guest‐Induced Responses of an Ultramicroporous Framework with Rigid Linkers
Publisher: Wiley
Date: 03-04-2018
Magnetic ordering and spin dynamics in the
S = 5 2
Publisher:
American Physical Society (APS)
Date:
09-09-2020
Publisher: American Physical Society (APS)
Date: 09-09-2020
Evidence of solid-solution reaction upon lithium insertion into cryptomelane K0.25 Mn2 O4 material
Publisher: American Chemical Society (ACS)
Date: 14-02-2014
DOI: 10.1021/JP411687N
Introduction
Publisher: Springer Science and Business Media LLC
Date: 14-02-2015
DOI: 10.1557/JMR.2015.15
Real-time investigation of the structural evolution of electrodes in a commercial lithium-ion battery containing a V-added LiFePO4 cathode using in-situ neutron powder diffraction
Publisher: Elsevier BV
Date: 12-2013
Novel K rattling: A new route to thermoelectric materials?
Publisher: AIP Publishing
Date: 15-01-2014
DOI: 10.1063/1.4861641
Abstract: We have performed ab initio molecular dynamics simulations to study the alkali-metal dynamics in the Al-doped (KAl0.33W1.67O6 and RbAl0.33W1.67O6) and undoped (KW2O6 and RbW2O6) defect pyrochlore tungstates. The K atoms exhibit novel rattling dynamics in both the doped and undoped tungstates while the Rb atoms do not. The KAl0.33W1.67O6 experimental thermal conductivity curve shows an unusual depression between ∼50 K and ∼250 K, coinciding with two crossovers in the K dynamics: the first at ∼50 K, from oscillatory to diffusive, and the second at ∼250 K, from diffusive back to oscillatory. We found that the low-temperature crossover is a result of the system transitioning below the activation energy of the diffusive dynamics, whereas the high-temperature crossover is driven by a complex reconstruction of the local potential around the K atoms due to the cage dynamics. This leads to a hardening of the K potential with increasing temperature. This unusual reconstruction of the potential may have important implications for the interpretation of finite-temperature dynamics based on zero-temperature potentials in similar materials. The key result is that the novel K rattling, involving local diffusion, leads to a significant reduction in the thermal conductivity. We suggest that this may open a new route in the phonon engineering of cage compounds for thermoelectric materials, where the rattlers are specifically selected to reduce the lattice thermal conductivity by the mechanism of local diffusion.
Ammonia-storage in lithium intercalated fullerides
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5TA05226B
Abstract: Li 6 C 60 can absorb up to 14 NH 3 per C 60 its structural evolution upon desorption is studied by neutron powder diffraction.
High cationic dispersity boosted oxygen reduction reactivity in multi-element doped perovskites
Publisher: Research Square Platform LLC
Date: 09-08-2022
DOI: 10.21203/RS.3.RS-1874150/V1
Abstract: Oxygen-ion conducting perovskite oxides are important functional materials for solid oxide fuel cells and oxygen permeable membranes operating at high temperatures ( 500 ºC). Co-doped perovskites have recently shown their potential to boost oxygen-related kinetics, but challenges remain to understand the underlying mechanisms. This work unveils the local cation arrangement as a new key factor controlling oxygen kinetics in perovskite oxides. By single- and co-doping Nb5+ and Ta5+ into SrCoO3-δ, we control dominant factors affecting oxygen kinetics such as lattice geometry, cobalt states, and oxygen vacancies, which are confirmed by neutron and synchrotron X-ray diffraction as well as high-temperature X-ray absorption spectroscopy. Our combined experimental and theoretical study unveils that co-doping likely leads to higher cation dispersion at the B-site compared to single-doping. Consequently, a high-entropy configuration enhances oxygen ion migration in the lattice, translating to improved oxygen reduction activity.
In-situ neutron diffraction study of the MoS2 anode using a custom-built Li-ion battery
Publisher: Elsevier BV
Date: 09-2011
Preparation of Li1.03Mn1.97O4 and Li1.06Mn1.94O4 by the Polymer Precursor Method and X-ray, Neutron Diffraction and Electrochemical Studies
Publisher: The Electrochemical Society
Date: 2011
DOI: 10.1149/2.074111JES
Overcharging a lithium-ion battery: Effect on the LixC6 negative electrode determined by in situ neutron diffraction
Publisher: Elsevier BV
Date: 12-2013
Square Grid Metal-Chloranilate Networks as Robust Host Systems for Guest Sorption.
Publisher: Wiley
Date: 13-03-2019
Abstract: Reaction of the chloranilate dianion with Y(NO
Pretreatment Control of Carbon Nanotube Array Growth for Gas Separation: Alignment and Growth Studied Using Microscopy and Small-Angle X-ray Scattering
Publisher: American Chemical Society (ACS)
Date: 11-04-2013
DOI: 10.1021/AM3032579
Abstract: Aligned multiwalled carbon nanotube (CNT) arrays were prepared using chemical vapor deposition of C2H4 on Fe catalyst at 750 °C. CNT array height and alignment depends strongly on the duration of H2 pretreatment, with optimal height and alignment achieved using 10-15 min pretreatment. Small-angle X-ray scattering (SAXS) was used to quantify the alignment, distribution, and size of the CNTs in arrays produced from varying pretreatment times and the results correlated with microscopy measurements. SAXS analysis revealed that the higher section of the CNT arrays exhibited better alignment than the lower section. Combining these insights with transmission electron microscopy measurements of the CNT defects within each array enable a mechanism for the CNT growth to be proposed, where the loss of alignment arises from deformation of the CNTs during their growth. Gas permeation test across densified CNT arrays indicated that the alignment of the CNT array plays an important role in the gas transport, and that the gas diffusion across the well-aligned CNT arrays was enhanced by a factor of ~45, which is much more than that across the poorly aligned CNT arrays, with an enhancement factor of ~8.
Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents
Publisher: International Union of Crystallography (IUCr)
Date: 12-2015
DOI: 10.1107/S2052520615022295
Abstract: Metal–organic frameworks (MOFs) are promising solid sorbents, showing gas selectivity and uptake capacities relevant to many important applications, notably in the energy sector. To improve and tailor the sorption properties of these materials for such applications, it is necessary to gain an understanding of their working mechanisms at the atomic and molecular scale. Specifically, it is important to understand how features such as framework porosity, topology, chemical functionality and flexibility underpin sorbent behaviour and performance. Such information is obtained through interrogation of structure–function relationships, with neutron powder diffraction (NPD) being a particularly powerful characterization tool. The combination of NPD with first-principles density functional theory (DFT) calculations enables a deep understanding of the sorption mechanisms, and the resulting insights can direct the future development of MOF sorbents. In this paper, experimental approaches and investigations of two ex le MOFs are summarized, which demonstrate the type of information and the understanding into their functional mechanisms that can be gained. Such information is critical to the strategic design of new materials with targeted gas-sorption properties.
In Situ Powder Diffraction Studies of Electrode Materials in Rechargeable Batteries
Publisher: Wiley
Date: 29-07-2015
Abstract: The ability to directly track the charge carrier in a battery as it inserts/extracts from an electrode during charge/discharge provides unparalleled insight for researchers into the working mechanism of the device. This crystallographic-electrochemical information can be used to design new materials or modify electrochemical conditions to improve battery performance characteristics, such as lifetime. Critical to collecting operando data used to obtain such information in situ while a battery functions are X-ray and neutron diffractometers with sufficient spatial and temporal resolution to capture complex and subtle structural changes. The number of operando battery experiments has dramatically increased in recent years, particularly those involving neutron powder diffraction. Herein, the importance of structure-property relationships to understanding battery function, why in situ experimentation is critical to this, and the types of experiments and electrochemical cells required to obtain such information are described. For each battery type, selected research that showcases the power of in situ and operando diffraction experiments to understand battery function is highlighted and future opportunities for such experiments are discussed. The intention is to encourage researchers to use in situ and operando techniques and to provide a concise overview of this area of research.
Influence of Synthesis Routes on the Crystallography, Morphology, and Electrochemistry of Li
Publisher: American Chemical Society (ACS)
Date: 08-01-2020
Abstract: With the potential of delivering reversible capacities of up to 300 mAh/g, Li-rich transition-metal oxides hold great promise as cathode materials for future Li-ion batteries. However, a cohesive synthesis-structure-electrochemistry relationship is still lacking for these materials, which impedes progress in the field. This work investigates how and why different synthesis routes, specifically solid-state and modified Pechini sol-gel methods, affect the properties of Li
Kinetics of the thermally-induced structural rearrangement of γ-MnO2
Publisher: American Chemical Society (ACS)
Date: 13-10-2014
DOI: 10.1021/JP506914J
Heterogeneous Catalysis under pressure -In-situneutron diffraction under industrial conditions
Publisher: IOP Publishing
Date: 08-02-2012
In-situ neutron diffraction study of the simultaneous structural evolution of a LiNi0.5 Mn1.5 O4 cathode and a Li 4 Ti5 O12 anode in a LiNi0.5 Mn 1.5 O4 ∥Li4 Ti5 O12 full cell
Publisher: Elsevier BV
Date: 2014
Current-dependent electrode lattice fluctuations and anode phase evolution in a lithium-ion battery investigated by in situ neutron diffraction
Publisher: Elsevier BV
Date: 07-2013
Designing a hybrid electrode toward high energy density with a staged Li + and PF 6 − deintercalation/inter
Publisher: Proceedings of the National Academy of Sciences
Date: 29-01-2020
Abstract: The limited energy density, lifespan, and high cost of lithium-ion batteries (LIBs) drive the development of new-type affordable batteries. As a green and cheap alternative, dual-graphite batteries (DGBs) have received much attention recently however, they have been criticized for low capacity, electrode durability, and “real” energy density. Here, we designed hybrid LiFePO 4 (LFP)/graphite electrodes that operate with a staged deintercalation/intercalation of the Li + and PF 6 − mechanism. Introducing graphite into LFP not only accelerates the electrochemical performance of LFP but also unlocks the electrolyte role by providing active sites for PF 6 − intercalation. This work provides insights to optimize the current LIB technology by full utilization of in idual components, including electrolyte.
Data-processing technique for the Taipan “Be-filter” neutron spectrometer at the Australian Nuclear Science and Technology Organisation
Publisher: AIP Publishing
Date: 07-2021
DOI: 10.1063/5.0054786
Abstract: There are five filter-analyzer neutron spectrometers available worldwide for scientists to use in order to measure the vibrational density of states in various s les. While Taipan, the thermal spectrometer, has been operated as a triple-axis spectrometer at the Australian Centre for Neutron Scattering since 2010, a beryllium filter analyzer spectrometer was added in 2016. Due to the complex nature of the data post-processing, it has thus far been impossible to fully treat experimental data from scientific measurements taken over the last five years. We have successfully created a robust method of treating data from the Taipan filter-analyzer and present the method on three different s les. The data-treatment process includes correction for the non-linear energy variation of a particular monochromator, removal of higher-order wavelength contamination, and estimation of low-energy multiple-scattering. The steps described here can be utilized by all users of the Australian Nuclear Science and Technology Organisation “Be-filter”—past, present, and future.
Hydration of cement: The application of quasielastic and inelastic neutron scattering
Publisher: Elsevier BV
Date: 11-2006
Li2TiSiO5: a low potential and large capacity Ti-based anode material for Li-ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7EE00763A
Abstract: Li 2 TiSiO 4 with a 0.28 V operational potential may fill the gap between the present 0.1 V carbonaceous and the 1.5 V Li 4 Ti 5 O 12 electrodes.
In Situ Neutron Diffraction Monitoring of Li7La3Zr2O12 Formation: Toward a Rational Synthesis of Garnet Solid Electrolytes.
Publisher: American Chemical Society (ACS)
Date: 14-04-2015
Interplay between Electrochemistry and Phase Evolution of the P2-type Na-x(Fe1/2Mn1/2)O-2 Cathode for Use in Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 17-04-2015
The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuranhydrate.
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C0FD00034E
Abstract: We use ab initio molecular dynamics simulations to obtain classically the effects of H2O cage motions on the potential-energy surface (PES) of encapsulated H2 in the H2/tetrahydrofuran-hydrate system. The significant differences between the PES for the H2 in rigid and flexible cages that we find will influence calculation of the quantum dynamics of the H2. Part of these differences arises from the relaxation of the H2O cage around the classical H2, with a second part arising from the coupling of both translational and rotational motions of H2 with the H20 cage. We find that isotopic substitution of 2H for 1H of the H2O cage affects the coupling, which has implications for experiments that require the use of 2H2O, including inelastic neutron scattering that uses 2H2O cages in order to focus on the H2 guest dynamics. Overall, this work emphasizes the importance of taking into account cage dynamics in any approach used to understand the dynamics of H2 guests in porous framework materials.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6 ·nH2 O and flexible ALnFeII(CN)6 ·nH2 O frameworks (A = Li, Na, K; Ln = La-Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Publisher: Royal Society of Chemistry (RSC)
Date: 04-06-2014
DOI: 10.1039/C4SC00809J
Monitoring the phase evolution in LiCoO2 electrodes during battery cycles using in‐situ neutron diffraction technique
Publisher: Wiley
Date: 03-12-2019
Vanadium Substitution of LiFePO4 Cathode Materials To Enhance the Capacity of LiFePO4-Based Lithium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 08-11-2012
DOI: 10.1021/JP307047W
Effect of NaOH on the kinetics of tricalcium silicate hydration: A quasielastic neutron scattering study
Publisher: Elsevier BV
Date: 02-2006
Enhancing Oxygen Reduction Reaction Activity and CO2 Tolerance of Cathode for Low-Temperature Solid Oxide Fuel Cells by in Situ Formation of Carbonates
Publisher: American Chemical Society (ACS)
Date: 03-07-2019
Abstract: Development of low-cost and cobalt-free efficient cathode materials for oxygen reduction reaction (ORR) remains one of the paramount motivations for material researchers at a low temperature (<650 °C). In particular, iron-based perovskite oxides show promise as electrocatalysts for ORR because Fe metal is cheaper and naturally abundant, exhibit matched thermal expansion with contacting components such as electrolytes, and show high tolerance in a CO
An Easy‐to‐Use Custom‐Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries
Publisher: Wiley
Date: 15-09-2022
Abstract: In operando powder diffraction remains one of the most powerful tools for non‐destructive investigation of battery electrode materials. While in operando X‐ray, especially synchrotron radiation, powder diffraction is by now a routine experimental technique, in operando neutron powder diffraction is still less established. We present a new electrochemical cell for in operando neutron powder diffraction, which is, first and foremost, easy to use, but can also cycle electrode materials under electrochemical conditions close to those achieved using standard laboratory cells. The cell has been designed in multiple sizes, and high‐quality electrochemical and neutron powder diffraction data is presented for s le sizes as low as 48 mg total active material. The cell handles lithium‐ion and sodium‐ion materials equally well, with no difference in how the cell is prepared and assembled. The cell is intended to be used as s le environment at powder diffractometers at the neutron facilities MLZ, ORNL and ACNS.
Anomalous lattice parameter increase in alkali earth aluminium substituted tungsten defect pyrochlores
Publisher: Elsevier BV
Date: 03-2009
Superfast Proton Diffusion Achieved in a Plasma-Polymerized Fuel-Cell Membrane
Publisher: American Chemical Society (ACS)
Date: 27-02-2013
DOI: 10.1021/JP309259K
(Invited) Structure-Function Studies of the Effects of F and Cr Doping on the Performance of Lithium-Rich Li1+ XMO2 (M= Ni, Mn, Co) Positive Electrodes
Publisher: The Electrochemical Society
Date: 02-2019
Abstract: This work will present the results of studies aimed at understanding the chemistry− and structure−function relation of the lithium-rich layered metal oxide material Li 1.2 Ni 0.23 Co 0.12 Mn 0.5 O 2 doped with F and Cr [1]. The electrode material is found to consist of a mixture of R m and C 2/ m space-group symmetry components in a weight ration of approximately 4:1. Doping with ~ 2% Cr and 5% F was successful in the main layered phase with R m space-group, with Cr residing at the 3 a transition-metal site and F residing at the 6 c oxygen site, as supported by neutron and X-ray powder diffraction as well as electron microscopy. The electrochemical performance of the doped and undoped materials were compared in coin cells against lithium metal, allowing the comparison of capacity and rate performance, as well as lithium ion diffusion constants within the material as derived from cyclic voltammetry. These differences in measured electrochemical performance were reconciled with the results of structural studies of the electrode powders, as well as differences in the change of these structures that occurred during operation in full 18650 cells against Li 4 Ti 5 O 12 , as measured using in operando neutron powder diffraction. [1] W.K. Pang, H.F. Lin, V.K. Peterson, C.Z. Lu, C.E. Liu, S.C. Liao, J.M. Chen “Effects of fluorine and chromium doping on the performance of lithium-rich Li 1+ x MO 2 (M= Ni, Mn, Co) positive electrodes” Chem. Mater. 2017.
(Mg,Mn,Fe,Co,Ni)O: A rocksalt high-entropy oxide containing divalent Mn and Fe
Publisher: American Association for the Advancement of Science (AAAS)
Date: 22-09-2023
Structural Study of D2 within the Trimodal Pore System of a Metal Organic Framework
Publisher: American Chemical Society (ACS)
Date: 12-04-2011
DOI: 10.1021/JP2010937
Rietveld refinement of neutron, synchrotron and combined powder diffraction data of cement clinker
Publisher: Springer Science and Business Media LLC
Date: 12-2002
The use of deuterated ethyl acetate in highly concentrated electrolyte as a low-cost solvent for in situ neutron diffraction measurements of Li-ion battery electrodes
Publisher: Elsevier BV
Date: 08-2015
Tricalcium Silicate T1 and T2 Polymorphic Investigations: Rietveld Refinement at Various Temperatures Using Synchrotron Powder Diffraction
Publisher: Wiley
Date: 09-2004
Identification of bridged CO2 binding in a Prussian blue analogue using neutron powder diffraction
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3CC46019C
Abstract: Neutron powder diffraction measurements were carried out on the evacuated and CO2-loaded Prussian blue analogue, Fe3[Co(CN)6]2, identifying two distinct CO2 adsorption sites: site A, in which CO2 uniquely bridges between two bare-metal sites, and site B, in which it interacts in a face capping motif. The saturation of site A at low loadings of CO2 demonstrates the favourable nature of the interaction of CO2 with bare-metal sites within the material.
Variation in structure and Li+-ion migration in argyrodite-type Li6PS5X (X = Cl, Br, I) solid electrolytes
Publisher: Springer Science and Business Media LLC
Date: 28-10-2011
Toward a mechanism of rattler coupling in the β-pyrochlores AOs2O6 (A = K, Rb, Cs)
Publisher: Springer Science and Business Media LLC
Date: 03-05-2014
Structural evolution of electrodes in the NCR and CGR cathode-containing commercial lithium-ion batteries cycled between 3.0 and 4.5 V: An operando neutron powder-diffraction study
Publisher: Springer Science and Business Media LLC
Date: 28-10-2014
DOI: 10.1557/JMR.2014.297
Non-equilibrium Structural Evolution of the Lithium-Rich Li1+yMn2O4 Cathode within a Battery
Publisher: American Chemical Society (ACS)
Date: 04-03-2013
DOI: 10.1021/CM303851W
Correlating cycling history with structural evolution in commercial 26650 batteries using in operando neutron powder diffraction
Publisher: Elsevier BV
Date: 03-2017
Structural Characterization of D<sub>2</sub> in Cu<sub>3</sub>(1,3,5-Benzenetricarboxylate)<sub>2</sub> Using Neutron Powder Diffraction
Publisher: Trans Tech Publications Ltd.
Date: 02-10-2007
Open-Ended Aligned Carbon Nanotube Arrays Produced Using CO2-Assisted Floating-Ferrocene Chemical Vapor Deposition
Publisher: American Chemical Society (ACS)
Date: 06-07-2011
DOI: 10.1021/JP203469Y
Functional materials analysis usingin situandin operandoX-ray and neutron scattering
Publisher: International Union of Crystallography (IUCr)
Date: 03-02-2015
DOI: 10.1107/S2052252514026062
Abstract: In situ and in operando studies are commonplace and necessary in functional materials research. This review highlights recent developments in the analysis of functional materials using state-of-the-art in situ and in operando X-ray and neutron scattering and analysis. Ex les are given covering a number of important materials areas, alongside a description of the types of information that can be obtained and the experimental setups used to acquire them.
Synthesis, structure, and electrochemical performance of magnesium-substituted lithium manganese orthosilicate cathode materials for lithium-ion batteries
Publisher: Elsevier BV
Date: 2012
A Long Cycle‐Life High‐Voltage Spinel Lithium‐Ion Battery Electrode Achieved by Site‐Selective Doping
Publisher: Wiley
Date: 15-04-2020
Guest–Host Complexes of TCNQ and TCNE with Cu3(1,3,5-benzenetricarboxylate)2
Publisher: American Chemical Society (ACS)
Date: 15-11-2017
Tuning pore size in a zirconium-tricarboxylate metal-organic framework
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4CE01031K
Abstract: The water-stable frameworks, [Zr 6 O 4 (OH) 4 (X) 6 (btc) 2 ]· n H 2 O, where X = formate, acetate, or propionate, exhibit tunable porosity by virtue of systematic modulation of the chain length of the monocarboxylate ligand X.
In situ neutron powder diffraction using custom-made lithium-ion batteries
Publisher: MyJove Corporation
Date: 10-11-2014
DOI: 10.3791/52284
Insight of a Phase Compatible Surface Coating for Long-Durable Li-Rich Layered Oxide Cathode
Publisher: Wiley
Date: 28-07-2019
Real-time powder diffraction studies of energy materials under non-equilibrium conditions
Publisher: International Union of Crystallography (IUCr)
Date: 09-2017
DOI: 10.1107/S2052252517010363
Abstract: Energy materials form the central part of energy devices. An essential part of their function is the ability to reversibly host charge or energy carriers, and analysis of their phase composition and structure in real time under non-equilibrium conditions is mandatory for a full understanding of their atomic-scale functional mechanism. Real-time powder diffraction is increasingly being applied for this purpose, forming a critical step in the strategic chemical engineering of materials with improved behaviour. This topical review gives ex les of real-time analysis using powder diffraction of rechargeable battery electrodes and porous sorbent materials used for the separation and storage of energy-relevant gases to demonstrate advances in the insights which can be gained into their atomic-scale function.
Direct In Situ Determination of the Surface Area and Structure of Deposited Metallic Lithium within Lithium Metal Batteries Using Ultra Small and Small Angle Neutron Scattering
Publisher: Wiley
Date: 10-10-2023
Elucidation of the high-voltage phase in the layered sodium ion battery cathode material P3–Na0.5Ni0.25Mn0.75O2
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0TA06600A
Abstract: This research work reveals a fully desodiated phase, which might lead to higher voltage/capacity for sodium ion battery.
Hydration of Tricalcium Silicate: Effects of CaCl2 and Sucrose on Reaction Kinetics and Product Formation
Publisher: American Chemical Society (ACS)
Date: 02-11-2006
DOI: 10.1021/CM061724Y
Hydration of Tricalcium and Dicalcium Silicate Mixtures Studied Using Quasielastic Neutron Scattering
Publisher: American Chemical Society (ACS)
Date: 08-07-2005
DOI: 10.1021/JP052147O
Abstract: Quasielastic neutron scattering was used to study the hydration reaction of tricalcium and dicalcium silicate mixtures by following the fixation of hydrogen into the reaction products, and by applying hydration models to the data. The reaction kinetics were well-described by an Avrami-derived model for the nucleation and growth regime during early hydration times and a diffusion-limited model for later periods. This study showed that the hydration reaction is not a simple linear combination of the reactions for the in idual components. Compressive strength tests correlated with the neutron scattering data, suggesting that the details of the interaction affect the microstructure and therefore the strength of the product. Results suggest that favorable reaction mechanics provide optimal strength when an 80-95% tricalcium silicate and 20-5% dicalcium silicate mixture is used.
Hydration Processes in Tricalcium Silicate: Application of the Boundary Nucleation Model to Quasielastic Neutron Scattering Data
Publisher: American Chemical Society (ACS)
Date: 16-01-2009
DOI: 10.1021/JP807209W
High Water Diffusivity in Low Hydration Plasma-Polymerised Proton Exchange Membranes
Publisher: Trans Tech Publications, Ltd.
Date: 06-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.654-656.2871
Abstract: This paper compares proton diffusion through plasma-polymerised proton-exchange membranes (PEMs) produced using traditional wet-chemical methods (Nafion®) and those produced using plasma-polymerisation. Using quasielastic neutron scattering and a simple model of proton motion we find the measured diffusion-rate of protons in the plasma-polymerised material and Nafion® is the same (within 1 standard error) even though the plasma-polymerised membrane has 80 % less water than the Nafion®. We attribute this result to the highly cross-linked structure of the plasma-polymerised membrane.
Related Organisations
Australian Nuclear Science And Technology Organisation
Location: Australia
National Institute Of Standards And Technology
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