ORCID Profile
0000-0001-7584-779X
Current Organisation
UNSW Australia
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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)
Materials Engineering | Functional Materials | Nanomaterials | Ceramics | Composite and Hybrid Materials | Materials engineering | Catalytic Process Engineering | Physical Chemistry of Materials | Biomaterials | Nanotechnology | Nanoscale Characterisation | Functional materials | Photovoltaic devices (solar cells) | Compound semiconductors | Manufacturing Engineering | Energy Generation, Conversion and Storage Engineering | Nanotechnology | Manufacturing Processes and Technologies (excl. Textiles) | Organic Semiconductors | Molecular and Organic Electronics | Electrochemical energy storage and conversion
ANZSRC Socio-Economic Objective (SEO)
Hydrogen Production from Renewable Energy | Solar-Photovoltaic Energy | Ceramics | Renewable Energy not elsewhere classified | Management of Greenhouse Gas Emissions from Electricity Generation | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Expanding Knowledge in Engineering | Management of Solid Waste from Manufacturing Activities | Management of Greenhouse Gas Emissions from Manufacturing Activities |
Related Links
Publications
Accelerating Electron‐Transfer and Tuning Product Selectivity Through Surficial Vacancy Engineering on CZTS/CdS for Photoelectrochemical CO2 Reduction
Publisher: Wiley
Date: 25-06-2021
Abstract: Copper‐based chalcogenides have been considered as potential photocathode materials for photoelectrochemical (PEC) CO 2 reduction due to their excellent photovoltaic performance and favorable conduction band alignment with the CO 2 reduction potential. However, they suffer from low PEC efficiency due to the sluggish charge transfer kinetics and poor selectivity, resulting from random CO 2 reduction reaction pathways. Herein, a facile heat treatment (HT) of a Cu 2 ZnSnS 4 (CZTS)/CdS photocathode is demonstrated to enable significant improvement in the photocurrent density (−0.75 mA cm −2 at −0.6 V vs RHE), tripling that of pristine CZTS, as a result of the enhanced charge transfer and promoted band alignment originating from the elemental inter‐diffusion at the CZTS/CdS interface. In addition, rationally regulated CO 2 reduction selectivity toward CO or alcohols can be obtained by tailoring the surficial sulfur vacancies by HT in different atmospheres (air and nitrogen). Sulfur vacancies replenished by O‐doping is shown to favor CO adsorption and the CC coupling pathway, and thereby produce methanol and ethanol, whilst the CdS surface with more S vacancies promotes CO desorption capability with higher selectivity toward CO. The strategy in this work rationalizes the interface charge transfer optimization and surface vacancy engineering simultaneously, providing a new insight into PEC CO 2 reduction photocathode design.
Exploring Cu oxidation state on TiO2 and its transformation during photocatalytic hydrogen evolution
Publisher: Elsevier BV
Date: 07-2016
Composite Ag/AgCl/KCl Screen-Printed Reference Electrode
Publisher: The Electrochemical Society
Date: 05-2020
DOI: 10.1149/MA2020-01452568MTGABS
Abstract: The drive for automation in multiple industries has generated unmet demand for low-cost, disposable sensors with short response times for routine electrochemical sensing. Glass ion selective electrodes containing a liquid electrolyte have remained the standard for decades, despite their fragile, bulky nature and regular maintenance requirements restricting their suitability for long-term in-situ monitoring. Advances in printing technologies have enabled solid thick film electrodes to emerge as a possible solution to these challenges. Screen printing can be used to mass-produce units of simple, modifiable, and reproducible sensors using minimal materials, increasing portability and reducing fabrication costs. Traditional glass electrode materials are not suitable for printed fabrication, so new materials and designs are required to deliver reliable and robust printed sensors for a variety of industries. While electrochemical sensors can be used to monitor key aqueous environmental indicators, including pH, heavy metals, and oxidation-reduction potential, they often require a stable reference electrode to gain meaningful measurements. Many previous printed electrochemical sensors have relied on a pseudo-reference electrode containing no stabilising electrolyte, however any resultant potential variation can affect measurement accuracy in unknown solutions. In this study, a new screen-printed "true" reference electrode was developed based on Ag/AgCl and a solid composite KCl electrolyte. The electrode lifetime was tested in a 0.1 M K 2 SO 4 solution, and open circuit potential (OCP) stability was tested in H 2 SO 4 , KOH, alkali cations (Li + , K + , Na + ), halogen anions (F - , Cl - , Br - , I - ), KMnO 4 , H 2 O 2 , ascorbic acid, KCl, and standard pH buffers (pH 4, 7, 10). The initial stabilisation and water permeation was monitored via electrochemical impedance spectroscopy (EIS). The observed electrode lifetime in 0.1 M K 2 SO 4 was up to 39 days, with less than 5 mV deviation from the theoretical value (-45 mV vs SCE) and a shelf life of over 1 year. According to the EIS and OCP data, the electrode typically stabilised within 2 hours. In the stability tests, the electrode potential did not deviate more than 10 mV from the theoretical value in the presence of KOH, alkali cations, halogen anions, ascorbic acid, KCl, and standard pH buffers. The electrode was also stable in H 2 O 2 at concentrations up to 0.1 M. On average, the electrode potential was 12 mV below the theoretical value in 10% H 2 SO 4 and was significantly below the theoretical value in 0.1 M KMnO 4 . The results of this study suggest that this screen-printed reference electrode is suitable for use in electroanalytical systems in most tested chemical environments. The relatively long lifetime and stability of the electrode allows it to be used in a variety of applications, including environmental monitoring, laboratory measurements, and industrial process monitoring, as part of a printed sensor system.
Ternary silicon germanium nitrides: A class of tunable band gap materials
Publisher: American Physical Society (APS)
Date: 27-12-2011
Critical role of {002} preferred orientation on electronic band structure of electrodeposited monoclinic WO3 thin films
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8SE00239H
Abstract: Decoupled effects of crystallographic {002} orientation and oxygen vacancies on the electronic band structure of monoclinic WO 3 films.
Challenges of producing TiO2 films by microwave heating
Publisher: Elsevier BV
Date: 08-2005
Alternative materials and processing techniques for optimized nanostructures in dye-sensitized solar cells
Publisher: American Scientific Publishers
Date: 03-2008
DOI: 10.1166/JNN.2008.317
Abstract: Dye-sensitized solar cells (DSSCs) represent an exciting application of nanotechnology and offer an appealing alternative to conventional solar cells based on photovoltaic devices, with significantly reduced production and material costs. However, further improvements are required to enhance the commercial viability of these solar cells. These improvements may be achieved through the careful manipulation of the structure at the nanoscale and the application of novel processing techniques, which may help to increase the efficiency of these solar cells, improve the ease of manufacture and allow the production of flexible, solid-state solar cells. For ex le, the use of a nanometre-thick coating of an insulating oxide over the semiconducting film in these solar cells may reduce recombination losses. Also, selective heating techniques such as microwave heating may assist in the production of efficient solar cells on polymer, rather than glass, substrates, by allowing a rapid heat treatment to be applied to the titanium dioxide film at a higher temperature than would be possible with conventional heating. Some novel approaches to the production of semiconducting thin films for dye-sensitized solar cells, as well as the use of alternative materials and nanostructures, are reviewed.
Cu2O photocatalyst: Activity enhancement driven by concave surface
Publisher: Elsevier BV
Date: 06-2020
Calcite–magnesite solid solutions: using genetic algorithms to understand non-ideality
Publisher: Springer Science and Business Media LLC
Date: 28-08-2019
A review of non-oxide semiconductors for photoelectrochemical water splitting
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2TC02533G
Abstract: This review covers the recent progress in the development and application of non-oxide semiconductors for photoelectrochemical water splitting. The main challenges in using non-oxides are addressed and new types of photoactive materials are explored.
Enhancement of CeO2 Silanization by Spontaneous Breakage of Si–O Bonds through Facet Engineering
Publisher: American Chemical Society (ACS)
Date: 09-01-2020
Hunting the elusive shallow n-type donor – An ab initio study of Li and N co-doped diamond
Publisher: Elsevier BV
Date: 2021
GaP-ZnS Multilayer Films: Visible-Light Photoelectrodes by Interface Engineering
Publisher: American Chemical Society (ACS)
Date: 17-01-2019
DFT Study of CuS-ZnS Heterostructures
Publisher: Springer Nature Switzerland
Date: 2023
The Unique Structural Evolution of the O3-Phase Na2/3Fe2/3Mn1/3O2 during High Rate Charge/Discharge: A Sodium-Centred Perspective
Publisher: Wiley
Date: 06-07-2015
Towards new binary compounds: Synthesis of amorphous phosphorus carbide by pulsed laser deposition
Publisher: Elsevier BV
Date: 02-2013
Low temperature crystallization behavior of TiO2 derived from a sol-gel process
Publisher: Springer Science and Business Media LLC
Date: 07-03-2007
ZnS Thin Films for Visible-Light Active Photoelectrodes: Effect of Film Morphology and Crystal Structure
Publisher: American Chemical Society (ACS)
Date: 06-04-2016
A screen-printed Ag/AgCl reference electrode with long-term stability for electroanalytical applications
Publisher: Elsevier BV
Date: 10-2021
Interfacial origins of visible-light photocatalytic activity in ZnS–GaP multilayers
Publisher: Elsevier BV
Date: 12-2019
Growth mechanism of ceria nanorods by precipitation at room temperature and morphology-dependent photocatalytic performance (vol 19, pg 4766, 2017)
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CE90142A
Abstract: Correction for ‘Growth mechanism of ceria nanorods by precipitation at room temperature and morphology-dependent photocatalytic performance’ by Zhao Liu et al. , CrystEngComm , 2017, 19 , 4766–4776.
Improving the Photo-Oxidative Performance of Bi2MoO6 by Harnessing the Synergy between Spatial Charge Separation and Rational Co-Catalyst Deposition
Publisher: American Chemical Society (ACS)
Date: 23-02-2018
Abstract: It has been reported that photogenerated electrons and holes can be directed toward specific crystal facets of a semiconductor particle, which is believed to arise from the differences in their surface electronic structures, suggesting that different facets can act as either photoreduction or photo-oxidation sites. This study examines the propensity for this effect to occur in faceted, plate-like bismuth molybdate (Bi
Improving density functional theory for crystal polymorph energetics
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2CP24090D
Abstract: We show that the quality of density functional theory (DFT) predictions for the relative stabilities of polymorphs of crystalline para-diiodobenzene (PDIB) is dramatically improved through a simple two-body correction using wavefunction-based electronic structure theory. PDIB has two stable polymorphs under ambient conditions, and like Hongo et al. [J. Phys. Chem. Lett., 1, 1789 (2010)] we find that DFT makes wildly variable predictions of the relative stabilities, depending on the approximate functional used. The two-body corrected scheme, using Grimme's spin-scaled variant of second-order Møller-Plesset perturbation theory and any of the tested density functionals, predicts the α-polymorph to be more stable, consistent with experiment, and produces a relative stability that agrees with the benchmark quantum Monte-Carlo results of Hongo et al. within statistical uncertainty.
Generation of microdischarges in diamond substrates
Publisher: IOP Publishing
Date: 03-2012
Enhancing the Electrochemical Properties of Nickel-Rich Cathode by Surface Coating with Defect-Rich Strontium Titanate
Publisher: American Chemical Society (ACS)
Date: 06-06-2023
Adventures in boron chemistry – the prediction of novel ultra-flexible boron oxide frameworks
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8FD00052B
Abstract: We predict a wide range of ultra-flexible low-energy forms of boron oxides in which rigid B–O–B bridges link boron–oxygen heterocycles.
Critical effects of thermal processing conditions on grain size and microstructure of dental Y-TZP during layering and glazing
Publisher: Springer Science and Business Media LLC
Date: 21-02-2023
DOI: 10.1007/S10853-023-08227-7
Abstract: The grain size of 3Y-TZP is critical because it must remain below a certain size in order to remain tetragonal during aging in the oral cavity. However, fabrication protocols regularly do not accommodate this critical size factor. Nevertheless, grain size measurements generally are not considered or undertaken. Further, when they are, they are thermally etched, which alters the material by grain growth. The didactic purpose of the present work is to provide a strategy for the application of suitable experimental methods for the examination of grain growth in 3Y-TZP, without the risk of grain growth during thermal etching. Examination of the effects of the different applicable thermal conditions is done in order to demonstrate the extents of grain growth in dental restorations following sintering, layering, and glazing. 3Y-TZP nanoscale powders were prepared by coprecipitation using aqueous solutions of zirconyl nitrate and yttrium nitrate, precipitated by ammonium hydroxide, and calcined at 800 °C. Uniaxially and cold isostatically pressed disks were bisque-fired at 800 °C for 2 h, after which they were planed and polished (0.1 μm). The 27 s les were sintered at 1400 ºC, 1500 ºC, or 1600 °C for 1, 2, or 4 h. They then were post-treated by annealing at 750 °C for 1 min under mechanical vacuum and then by post-annealing at 750 °C for 1 min in air. As the pre-polish was retained following sintering, SEM images could be used to determine the grain sizes by standard grain size measurement methods without having to impose thermal etching. These data then were implemented in a grain growth kinetics assessment. The pre-polishing procedure and SEM imaging were successful in enabling accurate grain size measurements without s le alteration. The grain growth as a function of temperature and time exhibited trends approximately logarithmic and linear, respectively. The diffusion mechanism was suggested to be of boundary control by a high-solubility solute in a doped system. Significantly, only sintering at 1400 °C for 1–2 h retained the grain size below the critical limit of ~ 300 nm for resistance to aging in the oral cavity. Also, significantly, ~ 7% grain growth, with a range of 2–14%, occurred during the modest thermal conditions used for both annealing and post-annealing. Sintering, annealing, and post-annealing reduce the number of grain boundaries and hence reduce light scattering, resulting in increasing translucency. Further, the use of the lower sintering temperature of 1400 °C still can yield a very high bulk density (≥ 99.62%), but with a relative increase in light scattering and reduced translucency, making this more suitable for masking dark stump shades. More critically, this sintering temperature for only 1–2 h is necessary in order to avoid risk of the tetragonal → monoclinic phase transformation during the aging process. Further, these conditions are sufficient to allow a limited number of layering and glazing procedures.
Optical Tuning of Resistance Switching in Polycrystalline Gallium Phosphide Thin Films
Publisher: American Chemical Society (ACS)
Date: 02-03-2021
A comparison of microwave and conventional heat treatments of nanocrystalline TiO2
Publisher: Elsevier BV
Date: 2007
Planar-dependent oxygen vacancy concentrations in photocatalytic CeO2 nanoparticles
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7CE01634D
Abstract: Planar-dependent oxygen vacancy concentrations in photocatalytic CeO 2 nanoparticles.
Photogenerated charge dynamics of CdS nanorods with spatially distributed MoS2 for photocatalytic hydrogen generation
Publisher: Elsevier BV
Date: 09-2021
Electrospinning of TiO2 nanofibers: The influence of Li and Ca doping and vacuum calcination
Publisher: Elsevier BV
Date: 2015
A pulse electrodeposited amorphous tunnel layer stabilises Cu2O for efficient photoelectrochemical water splitting under visible-light irradiation
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0TA00629G
Abstract: An ultrathin amorphous ZnO layer is introduced on Cu 2 O by pulsed electrodeposition, which helps stabilise the Cu 2 O photocathode for water splitting.
Carbon nitride: Ab initio investigation of carbon-rich phases
Publisher: American Physical Society (APS)
Date: 17-11-2009
Vibrational analysis of per-fluorinated-triamantane
Publisher: Elsevier BV
Date: 07-2008
Strain engineering of oxide thin films for photocatalytic applications
Publisher: Elsevier BV
Date: 06-2020
DFT Study of Methanol Adsorption on Defect‐Free CeO 2 Low‐Index Surfaces
Publisher: Wiley
Date: 18-07-2019
Abstract: Methanol decomposition is a promising method for hydrogen production. However, the performance of current catalysts for this process is not sufficient for commercial applications. In this work, methanol adsorption on the CeO
Interfacial Reactions Between BaAl2 Si2 O8 and Molten Al Alloy at 1423 K and 1523 K (1150 °C and 1250 °C)
Publisher: Springer Science and Business Media LLC
Date: 22-03-2016
Enhancing bimetallic synergy with light: the effect of UV light pre-treatment on catalytic oxygen activation by bimetallic Au-Pt nanoparticles on a TiO2 support
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CY01326D
Abstract: UV pre-illumination-enhanced bimetallic synergy work-function-driven electron transfer pathway. Au Pt oxygen electron.
Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP01303G
Abstract: First-row TMOs have remarkable properties that are appealing in materials design for technological applications. Their electronic structure can be modelled with DFT, but this requires careful considerations due to strong correlation effects of 3d orbitals.
ZnS-GaP Solid Solution Thin Films with Enhanced Visible-Light Photocurrent
Publisher: American Chemical Society (ACS)
Date: 24-09-2021
Uncovering Atomic-Scale Stability and Reactivity in Engineered Zinc Oxide Electrocatalysts for Controllable Syngas Production
Publisher: Wiley
Date: 10-06-2020
Investigating the effect of UV light pre-treatment on the oxygen activation capacity of Au/TiO2
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CY01717G
Abstract: UV light pre-illumination-enhanced catalytic O 2 activation by Au/TiO 2 . Carbon hydrogen oxygen electron charge traps Au Au perimeter atom.
Optical properties of zirconia ceramics for esthetic dental restorations: A systematic review
Publisher: Elsevier BV
Date: 2018
DOI: 10.1016/J.PROSDENT.2017.07.009
Abstract: Yttria-stabilized tetragonal zirconia polycrystal has been used as a dental biomaterial for several decades because the fracture toughness and bend strength are increased by a stress-induced transformation-toughening mechanism. However, its esthetics are compromised by its poor translucency and grayish-white appearance. The purpose of the present systematic review was to assess information on the mechanical, chemical, and optical requirements of monolithic zirconia dental restorations. The following databases (2010 to 2015) were electronically searched: ProQuest, EMBASE, SciFinder, MRS Online Proceedings Library, Medline, Compendex, and Journal of the American Ceramic Society. The search was limited to English-language publications, in vitro studies, experimental reports, and modeling studies. The data from 57 studies were considered in order to review the intrinsic and extrinsic characteristics of zirconia and their effects on the optical properties. The materials and microstructural issues relevant to the esthetics and long-term stability of zirconia have been considered in terms of monolithic restorations, while there also are restorations specifically for esthetic applications. Although zirconia-toughened lithium silicate offers the best esthetic outcomes, transformation-toughened zirconia offers the best mechanical properties and long-term stability cubic stabilized zirconia offers a potential compromise. The properties of these materials can be altered to some extent through the appropriate application of intrinsic (such as, annealing) and extrinsic (such as, shade-matching) parameters.
Manipulation of Charge Transport by Metallic V13O16 Decorated on Bismuth Vanadate Photoelectrochemical Catalyst
Publisher: Wiley
Date: 07-01-2019
Abstract: Conductive metal oxides represent a new category of functional material with vital importance for many modern applications. The present work introduces a new conductive metal oxide V
Light-induced formation of MoOxSy clusters on CdS nanorods as cocatalyst for enhanced hydrogen evolution
Publisher: American Chemical Society (ACS)
Date: 14-01-2020
Abstract: Metal and metal-oxide particles are commonly photodeposited on photocatalysts by reduction and oxidation reactions, respectively, consuming charges that are generated under illumination. This study reveals that amorphous MoO
Hybrid Solid Polymer Electrolytes with Two-Dimensional Inorganic Nanofillers
Publisher: Wiley
Date: 20-11-2018
Abstract: Solid polymer electrolytes are of rapidly increasing importance for the research and development of future safe batteries with high energy density. The ersified chemistry and structures of polymers allow the utilization of a wide range of soft structures for all-polymer solid-state electrolytes. With equal importance is the hybrid solid-state electrolytes consisting of both "soft" polymeric structure and "hard" inorganic nanofillers. The recent emergence of the re-discovery of many two-dimensional layered materials has stimulated the booming of advanced research in energy storage fields, such as batteries, supercapacitors, and fuel cells. Of special interest is the mass transport properties of these 2D nanostructures for water, gas, or ions. This review aims at the current progress and prospective development of hybrid polymer-inorganic solid electrolytes based on important 2D materials, including natural clay and synthetic lamellar structures. The ion conduction mechanism and the fabrication, property and device performance of these hybrid solid electrolytes will be discussed.
DFT study of various tungstates for photocatalytic water splitting
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/C9CP05944J
Abstract: The electronic properties of ternary tungstates can be tuned for photocatalytic water splitting applications by appropriate choice of composition.
Graphene and novel graphitic ZnO and ZnS nanofilms: The energy landscape, non-stoichiometry and water dissociation
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8NA00155C
Abstract: Ab initio energy landscapes of thin ZnO and ZnS films reveal new structures, non-stoichiometry and different behaviour of adsorbed water.
Localised nanoscale resistive switching in GaP thin films with low power consumption
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6TC04895A
Abstract: Resistive switching behaviour is observed for GaP thin films. Conductive AFM and FORC-IV measurements show that the current is localised at grain boundaries. The switching mechanism is driven by Ga migration along the grain boundaries.
Ultra-Flexible Boron-Oxygen 3D Solid-State Networks
Publisher: Wiley
Date: 05-06-2013
Microwave processing of TiO2 blocking layers for dye-sensitized solar cells
Publisher: Springer Science and Business Media LLC
Date: 15-07-2006
Enhanced Photovoltaic Effect in Fe-Doped (Bi, Na)TiO3-BaTiO3 Ferroelectric Ceramics
Publisher: Wiley
Date: 04-07-2016
DOI: 10.1111/IJAC.12562
Electronic Properties of Transition and Alkaline Earth Metal Doped CuS: A DFT Study
Publisher: Wiley
Date: 04-10-2023
Formation of anatase TiO2 by microwave processing
Publisher: Elsevier BV
Date: 10-2004
Growth mechanism of ceria nanorods by precipitation at room temperature and morphology-dependent photocatalytic performance
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CE00922D
Abstract: Ceria (CeO 2 ) nanorods have been prepared by simple short-term precipitation at room temperature for the first time.
Dynamic single-site polysulfide immobilization in long-range disorder Cu-MOFs
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CC04001K
Abstract: The dynamic structural transformation of Cu-MOFs during cell discharge and recharge involves irreversible frame-work amorphization and interconvertible single copper cations.
Predicting crystal structures ab initio: group 14 nitrides and phosphides
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C004151C
Abstract: Crystal structures are predicted for a range of group 14 nitrides and phosphides with 1 : 1 stoichiometry, following our method of starting from the known structures for a range of binary compounds and looking for trends in the preferred local bonding environments in the optimised structures. We have previously applied this method to predict the structures of carbon nitride and phosphorus carbide. Here, we use a similar approach to predict the structures of silicon and germanium nitrides and phosphides with 1 : 1 stoichiometry. We find that the local bonding environments in the preferred structures for the nitrides are the same as those for the 3 : 4 stoichiometry. For the phosphides, we have found several possible structures with similar energies. Structures containing hypervalent phosphorus must be considered as these are often low in energy, particularly for GeP these have not been included in previous work. The greater tendency to form hypervalent phosphorus in GeP than SiP can be rationalised by considering the bond enthalpies for the two compositions.
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction
Publisher: Springer Science and Business Media LLC
Date: 16-10-2021
DOI: 10.1007/S00214-021-02834-W
Abstract: The energy landscape concept is increasingly valuable in understanding and unifying the structural, thermodynamic and dynamic properties of inorganic solids. We present a range of ex les which include (i) structure prediction of new bulk phases including carbon nitrides, phosphorus carbides, LiMgF 3 and low-density, ultra-flexible polymorphs of B 2 O 3, (ii) prediction of graphene and related forms of ZnO, ZnS and other compounds which crystallise in the bulk with the wurtzite structure, (iii) solid solutions, (iv) understanding grossly non-stoichiometric oxides including the superionic phases of δ-Bi 2 O 3 and BIMEVOX and the consequences for the mechanisms of ion transport in these fast ion conductors. In general, examination of the energy landscapes of disordered materials highlights the importance of local structural environments, rather than sole consideration of the average structure.
Influence of fluorine in the synthesis of apatites. Synthesis of solid solutions of hydroxy-fluorapatite
Publisher: Elsevier BV
Date: 09-2003
DOI: 10.1016/S0142-9612(03)00259-X
Abstract: Hydroxy-fluorapatites (OH-FAps) occur biologically in teeth and form the basis for application as biomaterials. This work aims to synthesize a series of fluoride substituted calcium hydroxyapatites (OHAps) to determine how fluoride influences the synthesis and the resulting characteristics of solid solutions. OH-FAPs powders were synthesized with a chemical composition of Ca(10)(PO(4))(6)(OH)(2-x) F(x), with x=0.0, 0.4, 0.8, 1.2, 1.6 and 2.0. The synthesis of partially substituted OHAp yields materials with lower crystallinity and higher specific surface area than OHAp or fluorapatite (FAp). The smallest crystal size of 263A, occurs at less than 50% hydroxyl substitution with fluoride at x=0.4, and the highest surface area of 132m(2)/g occurs at x=0.8. Reaction kinetics occur faster at higher fluoride content, producing the expected Ca/P ratio of 1.67 only for x=2.0. X-ray and IR studies show that OH-FAPs are homogeneous solid solutions instead of mixtures of OHAp and FAp. The presence of a high fluoride concentration increases the driving force for crystal growth during the calcination process.
Band-Gap Control of Zinc Sulfide: Towards an Efficient Visible-Light-Sensitive Photocatalyst
Publisher: Wiley
Date: 16-06-2015
Abstract: The electronic properties of transition-metal-doped zinc sulfide (ZnS) have been investigated by using first-principles calculations. Transition-metal doping can allow electronic transitions at energies corresponding to visible-light wavelengths, thus potentially resulting in increased photocatalytic efficiency under sunlight. In particular, our calculations show that transition-metal atoms that produce little lattice strain, such as Co, Ni, Mn, and Fe, can be readily incorporated in ZnS. Due to their low formation energies and appropriate band energies, we predict that Ni- and Co-doped ZnS will be promising materials for photocatalytic hydrogen production.
Defective Sn-Zn perovskites through bio-directed routes for modulating CO2RR
Publisher: Elsevier BV
Date: 10-2022
Oxygen-deficient bismuth tungstate and bismuth oxide composite photoanode with improved photostability
Publisher: Elsevier BV
Date: 08-2018
Hydrogen evolution via glycerol photoreforming over Cu-Pt nanoalloys on TiO2
Publisher: Elsevier BV
Date: 05-2016
Enhancement of oxygen exchanging capability by loading a small amount of ruthenium over ceria-zirconia on dry reforming of methane
Publisher: Elsevier BV
Date: 02-2022
Mixing Thermodynamics and Photocatalytic Properties of GaP-ZnS solid solutions
Publisher: Wiley
Date: 10-01-2019
Energy Minimization of Single-Walled Titanium Oxide Nanotubles
Publisher: American Chemical Society (ACS)
Date: 21-10-2009
DOI: 10.1021/NN900723F
Abstract: Different crystal structures have been proposed as a basis for titanium oxide nanotubes. We have used atomistic simulation techniques to calculate the relative stability of nanotubes with these different crystal structures. Our approach is to use energy minimization, where the total interaction energy is calculated with interatomic potentials based on the Born model of solids. The results reveal nanotubes with the trititanate structure to be the most stable (at unit activity for water). Indeed, nanotubes with the trititanate structure were found to be thermodynamically more favorable than bulk trititanate for nanotube diameters greater than approximately 8 nm. However, the formation of cross-linking bonds between layers of the trititanate structure occurred frequently this problem was eliminated by replacing two out of three Ti(4+) ions with Ti(3+) ions, although this resulted in a higher energy. Of the structures that do not contain hydrogen, chiral nanotubes made from (101) sheets of anatase are the lowest in energy, suggesting that this is the most likely structure for nanotubes synthesized at low water chemical potential. In general, the stability of the nanotubes increased as the nanotube diameter increased.
Density Functional Theory Investigation of the Biocatalytic Mechanisms of pH-Driven Biomimetic Behavior in CeO2
Publisher: American Chemical Society (ACS)
Date: 03-2022
Abstract: There is considerable interest in the pH-dependent, switchable, biocatalytic properties of cerium oxide (CeO
Physical Aging Investigations of a Spirobisindane-Locked Polymer of Intrinsic Microporosity
Publisher: American Chemical Society (ACS)
Date: 16-07-2020
Defect engineering of ZnS thin films for photoelectrochemical water-splitting under visible light
Publisher: Elsevier BV
Date: 08-2016
Dual-modification of Ni-rich cathode materials through strontium titanate coating and thermal treatment
Publisher: Elsevier BV
Date: 12-2023
Band Gap Modification of ZnO and ZnS through Solid Solution Formation for Applications in Photocatalysis
Publisher: Elsevier BV
Date: 2014
Nanostructured TiO2 films in dye-sensitized solar cells
Publisher: World Scientific Pub Co Pte Lt
Date: 08-2005
DOI: 10.1142/S0219581X05003395
Abstract: The need for cost-effective renewable energy technology is of ever-increasing importance with the diminishing stock of raw materials for traditional non-renewable energy production. The dye-sensitized solar cell (DSSC) is a relatively new device that offers the potential of economically feasible conversion of solar energy to electricity. This approach to photovoltaic technology is a promising development in that it offers reasonable efficiencies, while using cheap materials and relatively simple manufacturing techniques. The aim of this paper is to provide a general background to DSSCs, an understanding of the components that make up the cell and an overview of the current research objectives.
GaP-ZnS Solid Solutions: Semiconductors for Efficient Visible Light Absorption and Emission
Publisher: Wiley
Date: 26-04-2013
Abstract: GaP-ZnS solid solutions and multilayered structures have a tunable direct band gap in the energy range for absorption and emission of visible light. A direct band gap of around 2.0 eV, the optimum for photocatalysis of water splitting, is readily accessible with these systems.
Solid phases of phosphorus carbide: An ab initio study
Publisher: American Physical Society (APS)
Date: 23-04-2009
Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr)
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CP03714G
Abstract: Impact of A-site cation change on photocatalytic H 2 and O 2 evolution of LnTaON 2 (Ln = La and Pr) was studied.
Mullite-glass and mullite-mullite interfaces: Analysis by molecular dynamics (MD) simulation and high-resolution TEM
Publisher: Wiley
Date: 11-09-2018
DOI: 10.1111/JACE.15169
Light-Induced Synergistic Multidefect Sites on TiO2/SiO2 Composites for Catalytic Dehydrogenation
Publisher: American Chemical Society (ACS)
Date: 12-02-2019
TiO2 sol-gel blocking layers for dye-sensitized solar cells
Publisher: Elsevier BV
Date: 05-2006
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