Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces
We report on density functional theory (DFT)-GGA (generalized gradient approximation)
computed adsorption energetics of water and the water-related fragments OH, O, and H on …
computed adsorption energetics of water and the water-related fragments OH, O, and H on …
Catalytic Oxidation of CO on a Curved Pt (111) Surface: Simultaneous Ignition at All Facets through a Transient CO‐O Complex
F Garcia‐Martinez, C García‐Fernández… - Angewandte …, 2020 - Wiley Online Library
The catalytic oxidation of CO on transition metals, such as Pt, is commonly viewed as a
sharp transition from the CO‐inhibited surface to the active metal, covered with O. However …
sharp transition from the CO‐inhibited surface to the active metal, covered with O. However …
Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study
Y Han, M Sun, W Li, J Zhang - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
The catalytic mechanism of Ru-based catalysts in the acetylene hydrochlorination reaction
has been investigated via the density functional theory (DFT) method. To study the effect of …
has been investigated via the density functional theory (DFT) method. To study the effect of …
Understanding CO oxidation reaction on platinum nanoparticles
RM Arán-Ais, FJ Vidal-Iglesias, MJS Farias… - Journal of …, 2017 - Elsevier
To understand how the CO oxidation reaction proceeds on nanoparticles, which have
complex surface structures, the behavior of the nanoparticles has to be related to that of …
complex surface structures, the behavior of the nanoparticles has to be related to that of …
Platinum nano-flowers with controlled facet planted in titanium dioxide nanotube arrays bed and their high electro-catalytic activity
H Li, S Liu, X Wang, G Zu, D Li, J Wang… - Sustainable Materials and …, 2019 - Elsevier
To better platinum's (Pt's) electro-catalytic activity for oxidizing methanol, nano-flowers
structured Pt catalysts with controlled facet had been planted onto titanium dioxide nanotube …
structured Pt catalysts with controlled facet had been planted onto titanium dioxide nanotube …
The decisive role of Au in CO diffusion on Pt surfaces: a DFT study
AL Reviglio, PS Cappellari, GJ Soldano… - Physical Chemistry …, 2024 - pubs.rsc.org
The modification of metallic surfaces with adsorbed atoms of a second metal is presented as
an ideal method for producing electrocatalysts. In this work, we examined the role of Au …
an ideal method for producing electrocatalysts. In this work, we examined the role of Au …
Site-specific catalytic activity of model platinum surfaces in different electrolytic environments as monitored by the CO oxidation reaction
Stepped Pt surfaces having different width (1 1 1) terraces interrupted by (1 1 0) or (1 0 0)
monoatomic steps were employed to evaluate the catalytic activity toward CO oxidation at Pt …
monoatomic steps were employed to evaluate the catalytic activity toward CO oxidation at Pt …
Monitoring of CO binding sites on stepped Pt single crystal electrodes in alkaline solutions by in situ FTIR spectroscopy
The site geometry preference of CO binding on stepped Pt single crystals in alkaline solution
was investigated by in situ FTIR spectroscopy. The surfaces of the Pt single crystals …
was investigated by in situ FTIR spectroscopy. The surfaces of the Pt single crystals …
DFT calculations on H, OH and O adsorbate formations on Pt (322) electrode
Reversible potentials of H, OH and O adsorbate formations on a Pt (322) electrode in an
acid aqueous solution were calculated using density functional theory combined with a …
acid aqueous solution were calculated using density functional theory combined with a …
Thermodynamic analysis of electrodeposition of copper from copper sulphate
The free energy of activation of copper electrodeposition from copper sulphate solution is
derived in terms of the dehydration energy of copper sulphate, hydration number of copper …
derived in terms of the dehydration energy of copper sulphate, hydration number of copper …