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Metastability of the boron-vacancy complex in silicon: insights from hybrid functional calculations
(De Gruyter, 2018)
Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the ...
In silico insights into the tunable magnetic properties of transition metal doped monolayer SnS2
(IEEE, 2018)
Recent advancements in computation hardware and software has fueled the adoption of in silico techniques, such as density functional theory (DFT), as an investigative tool in materials' science. Hence, this study employs ...
Effect of dipole corrections and spin orbit coupling on tungsten dichalcogenides monolayer: a in silico first principles study
(IEEE, 2018)
The structural and electronic properties of tungsten dichalogenides compounds (WS 2 , WSe 2 , WTe 2 ) were investigated from first principles calculations. We found that the structural and electronic properties changed ...
DFT plus U studies of the electronic and optical properties of ReS2 mono-layer doped with lanthanide atoms
(IOP, 2019)
The structural, electronic and optical properties of various elements in the lanthanide series as dopant atoms in the triclinic mono-layered rhenium disulphide (ReS2) structure was evaluated using density functional theory ...
Two-dimensional graphene-HfS(2) van der Waals heterostructure as electrode material for alkali-ion batteries
(RSC, 2020)
Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led to 2D materials, specifically multi-layered ...
Evaluation of catalyst activity for release of hydrogen from liquid organic hydrogen carriers
(Elsevier, 2019)
This contribution investigate the effect of parameters for production of hydrogen by catalytic dehydrogenation of perhydrodibenzyltoluene (H18-DBT). The sensitivity of the dehydrogenation reaction to temperature (290–320 ...
Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculations
(Elsevier, 2019)
Ab initio calculations based on dispersion-corrected density functional theory were used to gain insight into the adsorption properties of reactants and products involved in the catalytic dehydrogenation of octahydroindole ...
DFT + U studies of the electronic and optical properties of ReS2 mono-layer doped with lanthanide atoms
(IOP Publishing, 2019)
The structural, electronic and optical properties of various elements in the lanthanide series as dopant atoms in the triclinic mono-layered rhenium disulphide (ReS2) structure was evaluated using density functional theory ...
The prospect of hydrogen storage using liquid organic hydrogen carriers
(ACS, 2019)
Reducing CO2 emissions is an urgent global priority. The enforcement of a CO2 tax, stringent regulations, and investment in renewables are some of the mitigation strategies currently in place. For a smooth transition to ...
Influence of Tm, Ho and Er dopants on the properties of Yb activated ZnTiO3 perovskite: a density functional theory insight
(IOP Publishing, 2018)
Ab initio density functional theory calculations were employed to investigate the effect of Tm, Ho and Er substitutional dopants on the electronic and optical properties of Yb activated hexagonal zinc titanate (Yb:ZnTiO3). ...