[HTML][HTML] Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives
Hydrogen plays an important role in developing a clean and sustainable future energy
scenario. Substantial efforts to produce green hydrogen from water splitting, biomass and …
scenario. Substantial efforts to produce green hydrogen from water splitting, biomass and …
Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation
R Wang, B Wang, AS Abdullahi… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
Insights into the mechanisms of H2S adsorption and dissociation on CdS surfaces by DFT-D3 calculations
The adsorption and dissociation of H 2 S on CdS surfaces is investigated using dispersion-
corrected density functional theory (DFT-D3) to provide quantum-level insights into their …
corrected density functional theory (DFT-D3) to provide quantum-level insights into their …
Exploring the sensitivity of Hf2CO2 towards H2S: a DFT study
T Li, J Chen, K Tian, Q Zhou, M Li, W Ju - Molecular Physics, 2023 - Taylor & Francis
The adsorption sensitivity of perfect, vacancy-defected and transition-metal (TM) doped
Hf2CO2 towards H2S molecule was investigated using density functional theory (DFT). The …
Hf2CO2 towards H2S molecule was investigated using density functional theory (DFT). The …
Interplay between H2S and Anatase TiO2(101) Surface: The Effect of Subsurface Oxygen Vacancy
ZW Wang, WG Chen, D Teng, J Zhang… - The Journal of …, 2022 - ACS Publications
The interaction between H2S and oxygen vacancy on the anatase TiO2 (101) surface has
been theoretically studied by using first-principles calculations. On one hand, it is found that …
been theoretically studied by using first-principles calculations. On one hand, it is found that …
Adsorption behavior of H2S on P‒doped, V/P, Nb/P, and Ta/P‒codoped graphitic carbon nitride: A first-principles investigation
G Imanzadeh, H Basharnavaz… - Materials Chemistry and …, 2020 - Elsevier
The adsorption behavior of H 2 S gas on the P‒doped, V/P, Nb/P, and Ta/P‒codoped gC 3
N 4 were theoretically investigated using density functional theory. The computed adsorption …
N 4 were theoretically investigated using density functional theory. The computed adsorption …
A computational study of the interaction of oxygenates with the surface of rutile TiO2 (110). Structural and electronic trends
A variety of OH containing molecules in their different modes of adsorption onto the rutile TiO
2 (110) are studied by means of density functional theory. A special focus is given to ethanol …
2 (110) are studied by means of density functional theory. A special focus is given to ethanol …
Effect of H2S on the corrosion-fouling behaviors of Cu-base surface
L Ren, Y Cheng, R Shao, X Meng… - Materials Research …, 2019 - iopscience.iop.org
Based on the First-principles method of density functional theory (DFT), the adsorption of H 2
S on the primary growth surface (001)(111)(110) of Cu-base was investigated. The results …
S on the primary growth surface (001)(111)(110) of Cu-base was investigated. The results …