ORCID Profile
0000-0002-2832-3886
Current Organisation
United Arab Emirates University
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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)
Chemical Engineering not elsewhere classified | Condensed Matter Physics | Colloid and Surface Chemistry | Resources Engineering and Extractive Metallurgy | Non-automotive Combustion and Fuel Engineering (incl. Alternative/Renewable Fuels) | Chemical Engineering | Resources Engineering and Extractive Metallurgy not elsewhere classified | Surfaces and Structural Properties of Condensed Matter | Condensed Matter Characterisation Technique Development |
ANZSRC Socio-Economic Objective (SEO)
Management of Gaseous Waste from Plant Production (excl. Greenhouse Gases) | Coal Mining and Extraction | Mining and Extraction of Titanium Minerals, Zircon, and Rare Earth Metal Ores (e.g. Monazite) | Management of Greenhouse Gas Emissions from Manufacturing Activities | Forestry not elsewhere classified | Processed Food Products and Beverages (excl. Dairy Products) not elsewhere classified | Coated Metal and Metal-Coated Products
Related Links
Publications
A theoretical study on the bimolecular reactions encountered in the pyrolysis of acetamide
Publisher: Wiley
Date: 17-10-2011
DOI: 10.1002/POC.1937
Thermal Reduction of NOx with Recycled Plastics
Publisher: American Chemical Society (ACS)
Date: 15-06-2017
Abstract: This study develops technology for mitigation of NO
Influence of DC magnetron sputtering reaction gas on structural and optical characteristics of Ce-oxide thin films
Publisher: Elsevier BV
Date: 10-2018
Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects
Publisher: Elsevier BV
Date: 06-2016
Chemical bonding states and solar selective characteristics of unbalanced magnetron sputtered TixM1−x−yNy films
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6RA02550A
Abstract: Transition metal nitride Ti x M 1−x−y N y (M = Al or AlSi) based thin films are evaluated as solar selective surfaces by correlating their spectral selective features with their crystal structure and chemical bonding state including mechanical strength.
Structural Thermal Stability of Graphene Oxide-Doped Copper–Cobalt Oxide Coatings as a Solar Selective Surface
Publisher: Elsevier BV
Date: 11-2016
Colorimetric and visual dopamine assay based on the use of gold nanorods
Publisher: Springer Science and Business Media LLC
Date: 14-08-2017
Products of incomplete combustion from biomass reburning
Publisher: Elsevier BV
Date: 08-2020
Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study
Publisher: Hindawi Limited
Date: 2012
DOI: 10.1155/2012/767128
Abstract: First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl 2 (100) surface. Structural parameters of the bulk CuCl 2 are reported and compared with the experimental values. The structure of the CuCl 2 (100) is calculated using a () supercell. Structural parameters in terms of bond lengths and bond angle are calculated. Electronic properties of the CuCl 2 (100) surface are investigated by calculating the density of state (DOS) and the projected density of state for a slab containing five layers.
Phenol dissociation on pristine and defective graphene
Publisher: Elsevier BV
Date: 03-2017
Formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) from oxidation of 4,4′-dichlorobiphenyl (4,4′-DCB)
Publisher: Elsevier BV
Date: 2019
Large-eddy simulation of methanol pool fires using an accelerated stochastic fields method
Publisher: Elsevier BV
Date: 11-2016
Interaction of Oxygen with α-Rhombohedral Boron (001) Surface
Publisher: American Chemical Society (ACS)
Date: 10-03-2016
Catalytic de-chlorination of products from PVC degradation by magnetite (Fe3O4)
Publisher: Elsevier BV
Date: 06-2019
Biocompatibility study of multi-layered hydroxyapatite coatings synthesized on Ti-6Al-4V alloys by RF magnetron sputtering for prosthetic-orthopaedic implant applications
Publisher: Elsevier BV
Date: 2019
Theoretical Investigation into Competing Unimolecular Reactions Encountered in the Pyrolysis of Acetamide
Publisher: American Chemical Society (ACS)
Date: 10-11-2011
DOI: 10.1021/JP2067765
Abstract: Motivated by the necessity to understand the pyrolysis of alkylated amines, unimolecular decomposition of acetamide is investigated herein as a model compound. Standard heats of formation, entropies, and heat capacities, are calculated for all products and transition structures using several accurate theoretical levels. The potential energy surface is mapped out for all possible channels encountered in the pyrolysis of acetamide. The formation of acetamedic acid and 1-aminoethenol and their subsequent decomposition pathways are found to afford the two most energetically favored pathways. However, RRKM analysis shows that the fate of acetamedic acid and 1-aminoethenol at all temperatures and pressures is to reisomerize to the parent acetamide. 1-Aminoethenol, in particular, is predicted to be a long-lived species enabling its participation in bimolecular reactions that lead to the formation of the major experimental products. Results presented herein reflect the importance of bimolecular reactions involving acetamide and 1-aminoethenol in building a robust model for the pyrolysis of N-alkylated amides.
Formation of Environmentally Persistent Free Radicals on α-Al2O3
Publisher: American Chemical Society (ACS)
Date: 05-10-2016
Abstract: Metal oxides exhibit catalytic activity for the formation of environmentally persistent free radicals (EPFRs). Here, we investigate, via first-principles calculations, the activity of alumina α-Al
Investigation of the post-annealing electromagnetic response of Cu–Co oxide coatings via optical measurement and computational modelling
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6RA25626K
Abstract: The annealing temperature (200–500 °C) effects of optical frequency response on the dielectric functions of sol–gel derived CuCoO x thin film coatings: experimental and modelling.
Review of Chemical Reactivity of Singlet Oxygen with Organic Fuels and Contaminants
Publisher: Wiley
Date: 16-12-2020
A holistic analysis of surface, chemical bonding states and mechanical properties of sol-gel synthesized CoZn-oxide coatings complemented by finite element modeling
Publisher: Elsevier BV
Date: 06-2019
Green synthesis of mesoporous anatase TiO2nanoparticles and their photocatalytic activities
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7RA08187A
Abstract: Mesoporous anatase TiO 2 nanoparticles are produced by employing a facile green chemistry approach at low temperature with soluble starch as the template in this work. The obtained TiO 2 photocatalyst is visible-light active with good photocatalytic activities.
Thermal decomposition of model compound of algal biomass
Publisher: Wiley
Date: 03-06-2019
DOI: 10.1002/KIN.21301
Thermo-mechanical properties of cubic lanthanide oxides
Publisher: Elsevier BV
Date: 05-2018
Conversion of NO into N2 over γ-Mo2N
Publisher: American Chemical Society (ACS)
Date: 22-09-2016
Oxidation of crystalline polyethylene
Publisher: Elsevier BV
Date: 10-2015
Pyrolysis of permethrin and formation of precursors of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) under non-oxidative conditions
Publisher: Elsevier BV
Date: 03-2009
DOI: 10.1016/J.CHEMOSPHERE.2008.12.033
Abstract: This article reports the computational and experimental results of the thermal decomposition of permethrin, a potential source of dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF). We have performed a quantum chemical analysis by applying density functional theory to obtain the decomposition pathways of permethrin and the formation mechanism of dibenzofuran. We have conducted the pyrolysis experiments in a tubular reactor and identified the pyrolysis products to demonstrate the agreement between the experimental measurements and quantum chemical calculations. The initiation of the decomposition of permethrin involves principally the aromatisation of permethrin into 3-phenoxyphenylacetic acid, 2-methylphenyl ester (J) and concomitant loss of 2HCl. This rearrangement is followed by the rupture of the O-CH2 linkage in J, with a rate constant derived from the quantum chemical results of 1 x 10(15) exp(-68 kcal/mol/RT)s(-1) for temperatures between 700 and 1300 K. This is confirmed by finding that the rate constant for unimolecular rearrangement of permethrin into J is 1.2 x 10(12) exp(-53 kcal/mol/RT)s(-1) over the same range of temperatures and exceeds the direct fission rate constant at all temperatures up to 850+/-120 degrees C as well as by the experimental detection of J prior to the detection of the initial products incorporating diphenyl ether, 1-methyl-3-phenoxybenzene, 3-phenoxybenzaldehyde and 1-chloromethyl-3-phenoxybenzene. As the temperature increases, we observe a rise in secondary products formed directly or indirectly (via phenol henoxy) including aromatics (naphthalene), biphenyls (biphenyl, 4-methyl-1,1'-biphenyl) and dibenzofuran (DF). In particular, we discover by means of quantum chemistry a direct route from 2-phenoxyphenoxy to naphthalene. We detect no polychlorinated dibenzo-p-dioxins and dibenzofurans. Unlike the case of oxidative pyrolysis [Tame, N.W., Dlugogorski, B.Z., Kennedy, E.M., 2007b. Formation of dioxins in fires of arsenic-free treated wood: Role of organic preservatives. Environ. Sci. Technol. 41, 6425-6432] where significant yields of both PCDD and PCDF were obtained, under non-oxidative conditions the thermal decomposition of permethrin does not form appreciable amounts of PCDD or PCDF and the presence of oxygen (and/or a sizable radical pool) appears necessary for the formation of dibenzo-p-dioxin itself or PCDD/F from phenol henoxy.
A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO
Publisher: AIP Publishing
Date: 12-05-2009
DOI: 10.1063/1.3123534
Abstract: First-principles density functional theory and a periodic-slab model have been employed to explore the adsorption of a two-chlorophenol molecule on a Cu2O(110) surface containing surface Cu–O bonds, namely, the Cu2O(110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu2O(110):CuO surface, forming several vertical and flat orientations. These weakly bound states tend to result from interaction between the phenolic hydrogen and an oxygen surface atom. The formation of a two-chlorophenoxy moiety and an isolated hydrogen on the Cu2O(110):CuO surface from a vacuum two-chlorophenol molecule is determined to have an endothermicity of 8.2 kcal/mol (0.37 eV). The energy required to form a two-chlorophenoxy radical in the gas phase is also found to be much smaller when assisted by the Cu2O(110):CuO surface than direct breaking of the hydroxyl bond of a free two-chlorophenol molecule. The calculated binding energy of a two-chlorophenoxy radical adsorbed directly onto the Cu2O(110):CuO surface is −12.5 kcal/mol (0.54 eV). The Cu2O(110):CuO and Cu(100) surfaces are found to have similar energy barriers for forming a surface-bound two-chlorophenoxy moiety from the adsorption of a two-chlorophenol molecule.
Thermo-elastic and optical properties of molybdenum nitride
Publisher: Canadian Science Publishing
Date: 09-2016
Abstract: This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.
Enhanced ignition of biomass in presence of NOx
Publisher: Elsevier BV
Date: 07-2017
Experimental and predicted mechanical properties of Cr1−xAIxN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational mo
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7RA00342K
Abstract: Cr 1−x Al x N coatings, synthesised by an unbalanced magnetic sputtering system, showed improved microstructure and mechanical properties for ∼14–21% Al content.
NEXAFS N K -edge study of the bonding structure on Al/Si doped sputtered CrN coatings
Publisher: Elsevier BV
Date: 03-2016
Interaction of NH2 radical with alkylbenzenes
Publisher: Elsevier BV
Date: 02-2019
Inhibition and Promotion of Pyrolysis by Hydrogen Sulfide (H2S) and Sulfanyl Radical (SH)
Publisher: American Chemical Society (ACS)
Date: 08-11-2016
Abstract: This study resolves the interaction of sulfanyl radical (SH) with aliphatic (C
Mechanisms governing selective hydrogenation of acetylene over γ-Mo2N surfaces
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6CY02110G
Abstract: We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C 2 H 2 in comparison to C 2 H 4 .
Ceria-Based Catalysts for Selective Hydrogenation Reactions: A Critical Review
Publisher: Springer Science and Business Media LLC
Date: 02-01-2021
Nanorose-like ZnCo2O4 coatings synthesized via sol–gel route: morphology, grain growth and DFT simulations
Publisher: Springer Science and Business Media LLC
Date: 14-04-2019
Study of structural properties and defects of Ni-doped SnO2nanorods as ethanol gas sensors
Publisher: IOP Publishing
Date: 08-06-2017
Abstract: An ethanol gas sensor with enhanced sensor response was fabricated using Ni-doped SnO
Electrodeposition of Polypyrrole and Reduced Graphene Oxide onto Carbon Bundle Fibre as Electrode for Supercapacitor
Publisher: Springer Science and Business Media LLC
Date: 04-04-2017
Trends of elemental adsorption on graphene
Publisher: Canadian Science Publishing
Date: 05-2016
Abstract: Adding impurities or doping through adsorption is an effective way to tailor the properties of graphene-based materials. The capability of making predictions with regard to the trends of elemental adsorption on graphene is crucial to a better understanding of the more complex adsorption cases. It also provides useful guidelines for fabricating 2D graphene materials with novel properties. In this review, we show trends of elemental adsorption on graphene with elements of the periodic table, based on previous studies and supplemented with our recent calculations. We also discuss the effects of atomic ratios on some properties of this element-adsorbed graphene system. Trends of properties studied include binding energy, most stable site, adatom height, migration energy, Fermi energy shift, graphene distortion, magnetization, charge transfer, and electronic energy band gap at Fermi energy. Certainly, there is le scope to investigate the electronic structures of elemental adsorption on graphene based on period and group of the periodic table, and atomic ratio.
Co-oxidation of methane (CH4) and carbon disulfide (CS2)
Publisher: Elsevier BV
Date: 2019
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
Publisher: Elsevier BV
Date: 04-2012
Formation of phenoxy-type Environmental Persistent Free Radicals (EPFRs) from dissociative adsorption of phenol on Cu/Fe and their partial oxides
Publisher: Elsevier BV
Date: 02-2020
DOI: 10.1016/J.CHEMOSPHERE.2019.124921
Abstract: The interplay of phenolic molecules with 3d transition metals, such as Fe and Cu, and their oxide surfaces, provide important fingerprints for environmental burdens associated with thermal recycling of e-waste and subsequent generation of notorious dioxins compounds and phenoxy-type Environmental Persistent Free Radicals (EPFRs). DRIFTS and EPR measurements established a strong interaction of the phenol molecule with transition metal oxides via synthesis of phenolic- and catecholic-type EPFRs intermediates. In this contribution, we comparatively examined the dissociative adsorption of a phenol molecule, as the simplest model for phenolic-type compounds, on Cu and Fe surfaces and their partially oxidized configurations through accurate density functional theory (DFT) studies. The underlying aim is to elucidate the specific underpinning mechanism forming phenoxy- or phenolate-type EFPRs. Simulated results show that, the phenol molecule undergoes fission of its hydroxyl's O-H bond via accessible activation energies. These values are lower by 46.5-74.1% when compared with the analogous gas phase value. Physisorbed molecules of phenol incur very low binding energies in the range of -2.1 to -5.5 over clean Cu/Fe and their oxides surfaces. Molecular attributes based on charge transfer and geometrical features are in accord with the very weak interaction in physisorbed states. Thermo-kinetic parameters established over the temperature region of 300 and 1000 K, exhibit a lower activation energy for scission of phenolic's O-H bonds over the oxide surfaces in reference to their pure surfaces (24.7 and 43.0 kcal mol
Oxidation of 4-bromo-4'-chlorobiphenyl, model species for forming mixed halogenated aromatic compounds
Publisher: Inderscience Publishers
Date: 2017
Oxidation of Polyethylene under Corrosive NOx Atmosphere
Publisher: American Chemical Society (ACS)
Date: 11-02-2016
Development of Organo-Dispersible Graphene Oxide via Pseudo-Surface Modification for Thermally Conductive Green Polymer Composites
Publisher: American Chemical Society (ACS)
Date: 24-12-2018
Reaction of Aniline with Singlet Oxygen (O2 1Δg)
Publisher: American Chemical Society (ACS)
Date: 24-04-2017
Abstract: Dissolved organic matter (DOM) acts as an effective photochemical sensitizer that produces the singlet delta state of molecular oxygen (O
Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene
Publisher: Elsevier BV
Date: 06-2015
Probing the Reactivity of Singlet Oxygen with Cyclic Monoterpenes
Publisher: American Chemical Society (ACS)
Date: 14-08-2019
High temperature (up to 1200 °C) thermal-mechanical stability of Si and Ni doped CrN framework coatings
Publisher: Elsevier BV
Date: 09-2021
Effects of annealing temperatures on the morphological, mechanical, surface chemical bonding, and solar selectivity properties of sputtered TiAlSiN thin films
Publisher: Elsevier BV
Date: 06-2016
Role of Singlet Oxygen in Combustion Initiation of Aromatic Fuels
Publisher: American Chemical Society (ACS)
Date: 30-10-2018
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by γ-Mo2N
Publisher: American Chemical Society (ACS)
Date: 30-10-2018
Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study
Publisher: Elsevier BV
Date: 05-2010
Thermal Recycling of Brominated Flame Retardants with Fe2O3
Publisher: American Chemical Society (ACS)
Date: 20-07-2016
Abstract: Plastics containing brominated flame retardants (BFRs) constitute the major fraction of nonmetallic content in e-waste. Co-pyrolysis of BFRs with hematite (Fe2O3) represents a viable option for the thermal recycling of BFRs. Consensus of experimental findings confirms the excellent bromine fixation ability of Fe2O3 and the subsequent formation of iron bromides. This contribution provides a comprehensive mechanistic account of the primary reactions between a cluster model of Fe2O3 and major bromine-bearing products from the decomposition of tetrabromobisphenol A (TBBA), the most commonly deployed BFR. We estimate the thermo-kinetic parameters for interactions of Fe2O3 with HBr, brominated alkanes and alkenes, bromobenzene, and bromophenol. Dissociative addition of HBr at a Fe-O bond proceeds through a trivial barrier of 8.2 kcal/mol with fitted parameters in the Arrhenius equation of k(T) = 7.96 × 10(11) exp(-6400/RT) s(-1). The facile and irreversible nature for HBr addition to Fe2O3 accords with the experimentally reported 90% reduction in HBr emission when Fe2O3 interacts with TBBA pyrolysates. A detailed kinetic analysis indicates that, transformation of Fe2O3 into iron bromides and oxybromides occurs via successive addition of HBr to Fe(Br)-O(H) entities. Elimination of a water molecule proceeds through an intramolecular H transfer. A direct elimination one-step mechanism operates in the dehydrohalogenation of bromoethane into ethene over Fe2O3. Dissociative decomposition and direct elimination channels assume comparable reaction rates in formation of acetylene from vinyl bromide. Results from this study provide an atomic-based insight into a promising thermal recycling route of e-waste.
Thermodynamic Parameters Including Acid Dissociation Constants for Bromochlorophenols (BCPs)
Publisher: American Chemical Society (ACS)
Date: 23-12-2015
Structural and optical characteristics of pre- and post-annealed sol-gel derived CoCu-oxide coatings
Publisher: Elsevier BV
Date: 04-2017
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO2)
Publisher: IOP Publishing
Date: 17-07-2018
Electrospun graphene nanoplatelets-reinforced carbon nanofibers as potential supercapacitor electrode
Publisher: Elsevier BV
Date: 07-2017
Geometrical and orientational investigations on the electronic structure of graphene with adsorbed aluminium or silicon
Publisher: Elsevier BV
Date: 2016
Geometries, electronic properties and stability of molybdenum and tungsten nitrides low-index surfaces
Publisher: IOP Publishing
Date: 21-09-2018
Understanding the adsorptive interactions of arsenate-iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CP02006F
Abstract: Incorporation of iron nanoparticles into activated carbon sheets greatly facilitates the chemisorption of HAsO 4 2− .
Electronic properties and stability phase diagrams for cubic BN surfaces
Publisher: Informa UK Limited
Date: 22-12-2016
Decomposition of selected chlorinated volatile organic compounds by ceria (CeO2)
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CY01096F
Abstract: Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO 2 (111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB).
Catalytic de-halogenation of alkyl halides by copper surfaces
Publisher: Elsevier BV
Date: 12-2018
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
Publisher: Elsevier BV
Date: 11-2017
Predicting high temperature mechanical properties of CrN and CrAlN coatings from in-situ synchrotron radiation X-ray diffraction
Publisher: Elsevier BV
Date: 2016
The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring
Publisher: Springer Science and Business Media LLC
Date: 11-06-2019
Towards a better understanding of the geometrical and orientational aspects of the electronic structure of halogens (F–I) adsorption on graphene
Publisher: Elsevier BV
Date: 11-2015
Atmospheric emission of NO from mining explosives: A critical review
Publisher: Elsevier BV
Date: 10-2017
Mineralisation of atmospheric CO2 in hydromagnesite in ultramafic mine tailings – Insights from Mg isotopes
Publisher: Elsevier BV
Date: 09-2021
Functionalized graphene oxide-reinforced electrospun carbon nanofibers as ultrathin supercapacitor electrode
Publisher: Elsevier BV
Date: 07-2017
Effect of Fe2O3 nanoparticles on combustion of coal surrogate (Anisole): Enhanced ignition and formation of persistent free radicals
Publisher: Elsevier BV
Date: 2019
Understanding the shrinkage of optical absorption edges of nanostructured Cd-Zn sulphide films for photothermal applications
Publisher: Elsevier BV
Date: 2017
A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
Publisher: Elsevier BV
Date: 10-2019
Thermo-mechanical properties of cubic titanium nitride
Publisher: Informa UK Limited
Date: 03-11-2017
Understanding the impacts of Al+3-substitutions on the enhancement of magnetic, dielectric and electrical behaviors of ceramic processed nickel-zinc mixed ferrites: FTIR assisted studies
Publisher: Elsevier BV
Date: 2018
Interfacial and bulk properties of concentrated solutions of ammonium nitrate
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CP04874G
Abstract: Predictions of surface tension of concentrated solutions of ammonium nitrate from first principles yield data suitable for industrial applications.
Physico-chemical properties of CrMoN coatings - combined experimental and computational studies
Publisher: Elsevier BV
Date: 2020
Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3–I
Publisher: American Chemical Society (ACS)
Date: 11-05-2017
Reactions of products from thermal degradation of PVC with nanoclusters of α -Fe 2 O 3 (hematite)
Publisher: Elsevier BV
Date: 09-2017
Recycling of zincite (ZnO) via uptake of hydrogen halides
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7CP06159E
Abstract: We investigate chemical interplay between HCl/HBr and zincite surfaces as a representative model for structures of zinc oxides in EAFD.
The structures and thermodynamic stability of copper(ii ) chloride surfaces
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4CP03558E
Abstract: This study examines the structures of all plausible terminations of CuCl 2 surfaces and assesses their thermodynamic stability under practical operational conditions, relevant to the role of CuCl 2 as the most crucial chlorination catalyst in combustion systems.
Reaction of phenol with singlet oxygen
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8CP04852E
Abstract: Photo-degradation of organic pollutants plays an important role in their removal from the environment.
Kinetics of Photo-Oxidation of Oxazole and its Substituents by Singlet Oxygen
Publisher: Springer Science and Business Media LLC
Date: 28-02-2020
DOI: 10.1038/S41598-020-59889-1
Abstract: Oxazole has critical roles not only in heterocycle (bio)chemistry research, but also as the backbone of many active natural and medicinal species. These erse and specialised functions can be attributed to the unique physicochemical properties of oxazole. This contribution investigates the reaction of oxazole and its derivatives with singlet oxygen, employing density functional theory DFT-B3LYP calculations. The absence of allylic hydrogen in oxazole eliminates the ene -mode addition of singlet oxygen to the aromatic ring. Therefore, the primary reaction pathway constitutes the [4 + 2]-cycloaddition of singlet oxygen to oxazole ring, favouring an energetically accessible corridor of 57 kJ/mol to produce imino-anhydride which is postulated to convert to triamide end-product in subsequent steps. The pseudo-first-order reaction rate for substituted oxazole (e.g., 4-methyl-2,5-diphenyloxazole, 1.14 × 10 6 M −1 s −1 ) appears slightly higher than that of unsubstituted oxazole (0.94 × 10 6 M −1 s −1 ) considering the same initial concentration of the species at 300 K, due to the electronic effect of the functional groups. The global reactivity descriptors have justified the relative influence of the functional groups along with their respective physiochemical properties.
Bromination mechanisms of aromatic pollutants: formation of Br2 and bromine transfer from metallic oxybromides
Publisher: Springer Science and Business Media LLC
Date: 08-01-0010
DOI: 10.1007/S11356-021-17650-9
Abstract: Bromination mechanisms of aromatic pollutants assume a chief contribution in the observed yields and pattern's distribution of a wide array of dioxin-like toxicants. However, salient features of the governing pathways remain largely speculative. This study presents detail mechanistic insights into two commonly discussed routes namely: surface-assisted conversion of HBr into Br
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