A theoretical study on the complete dehydrogenation of methanol on Pd (100) surface
Z Jiang, B Wang, T Fang - Applied Surface Science, 2016 - Elsevier
Density functional theory (DFT) method was employed to investigate the adsorption and
decomposition mechanisms of CH 3 OH on Pd (100) surface. Different kinds of possible …
decomposition mechanisms of CH 3 OH on Pd (100) surface. Different kinds of possible …
The mechanism of methanol dehydrogenation on the PdAu (1 0 0) surface: A DFT study
M Zhang, Y Wu, Y Yu - Applied Surface Science, 2020 - Elsevier
Density functional theory (DFT) was employed to investigate the mechanism of CH 3 OH
dehydrogenation on the PdAu (1 0 0) surface. The adsorption of intermediates involved in …
dehydrogenation on the PdAu (1 0 0) surface. The adsorption of intermediates involved in …
A comparative DFT study on the dehydrogenation of methanol on Rh (100) and Rh (110)
M Zhang, X Wu, Y Yu - Applied Surface Science, 2018 - Elsevier
Numerous density functional theory calculations have been performed to investigate the
complete mechanisms of methanol dehydrogenation on Rh (100) and Rh (110) surfaces …
complete mechanisms of methanol dehydrogenation on Rh (100) and Rh (110) surfaces …
Theoretical investigation of the hydrogen production by adsorption of methanol on bimetallic Pd-Ge (1 1 0) surface as future green combustible using DFT-D method …
A Hassak, R Ghailane - Computational and Theoretical Chemistry, 2022 - Elsevier
Dehydrogenation and adsorption mechanism of methanol on PdGe (1 1 0) surface was
undertaken using self-consistent periodic DFT-D. Different kinds of adsorption modes of …
undertaken using self-consistent periodic DFT-D. Different kinds of adsorption modes of …
[HTML][HTML] Effect of Surface Pt Doping on the Reactivity of Au (111) Surfaces towards Methanol Dehydrogenation: A First-Principles Density Functional Theory …
M Demirtas, H Ustunel, D Toffoli - Molecules, 2023 - mdpi.com
The surprisingly high catalytic activity of gold has been known to the heterogeneous
catalysis community since the mid-1980s. Significant efforts have been directed towards …
catalysis community since the mid-1980s. Significant efforts have been directed towards …
Effect of Surface Pt Doping on the Reactivity of Au (111) Surfaces towards Methanol Dehydrogenation: A First-Principles Density Functional Theory Investigation
H Toffoli, D Toffoli - 2023 - open.metu.edu.tr
The surprisingly high catalytic activity of gold has been known to the heterogeneous
catalysis community since the mid-1980s. Significant efforts have been directed towards …
catalysis community since the mid-1980s. Significant efforts have been directed towards …
[PDF][PDF] Hydrogen production from the methanol decomposition on the Pd (110) surface as catalyst considering the various possible reaction pathways: Theoretical …
A Hassak, R Ghailane - 2023 - scholar.archive.org
The density of state (DOS) analysis was carried out for the two Pd (111) and Pd (100)
surfaces previously studied and the Pd (110) surface which is used here to compare their …
surfaces previously studied and the Pd (110) surface which is used here to compare their …
Gold nanochannels oxidation by confined water
Confined and interstitial water has a key role in several chemical, physical and biological
processes. It is remarkable that many aspects of water behavior in this regime (eg, chemical …
processes. It is remarkable that many aspects of water behavior in this regime (eg, chemical …
Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals
The adsorption of a methoxy radical (OCH _3 OCH 3) on the low-energy flat gold surfaces
Au (111), Au (100) and Au (110) and on surface defects (adatoms) was compared with those …
Au (111), Au (100) and Au (110) and on surface defects (adatoms) was compared with those …
Modélisation de nanoparticules d'or fonctionnalisées pour l'antibiothérapie: étude des relations morphologie stabilité
X Fenouillet - 2018 - theses.hal.science
La surutilisation des antibiotiques depuis la maîtrise de leur extraction et de leur synthèse a
conduit à l'apparition de souches bactériennes résistantes aux antibiotiques connus. La lutte …
conduit à l'apparition de souches bactériennes résistantes aux antibiotiques connus. La lutte …