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Hydrogen adsorption on PdGa(110): A DFT study
(American Chemical Society, 2012-08)
H and Pd bonding is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(110) surface upon the introduction of one or two hydrogen atoms are addressed. H locates only on ...
The role of Ga in the acetylene adsorption on PdGa intermetallic
(Elsevier Science, 2018-03)
We performed density functional calculation of the acetylene hydrogenation reaction on the PdGa(110) surface. The reaction C 2 H 2 +H 2 → C 2 H 4 is modeled and understood in terms of chemical bonding change. The evolution ...
The electronic structure and bonding of Acetylene on PdGa(110)
(American Chemical Society, 2015-07)
We have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and ...
CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
(Elsevier Science, 2014-01)
CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed ...
Ab initio study of CO adsorption on PdGa(1 1 0)
(Elsevier Science, 2013-04)
CO adsorption is analyzed using Density Functional Theory (DFT) calculations. Changes in the electronic structure of PdGa(1 1 0) surface and CO bond after adsorption are addressed. CO is located only on Pd atop geometry ...
Hydrogen Adsorption on PdGa(100), (111) and (-1-1-1) Surfaces: A DFT Study
(Pergamon-Elsevier Science Ltd, 2014-02)
Hydrogen adsorption on PdGa intermetallic compound is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(100), (111) and (111) surfaces and H bonding after adsorption ...
Estudio teórico de la reactividad de catalizadores PdGa intermetálicos y nanopartículas Au@Pd
(2017-12-20)
En esta tesis se han considerado dos sistemas de alto interés catalítico, el compuesto intermetálico PdGa por sus aplicaciones en la industria química y las nanopartículas bimetálicas por ser excelentes candidatas para el ...
CO2 hydrogenation to methanol on Ga2O3-Pd/SiO2 catalysts: Dual oxide-metal sites or (bi)metallic surface sites?
(Elsevier Science, 2020-07)
A series of palladium (2 wt.%) catalysts supported on silica (301 m2/g) and loaded with increasing amount of gallium ? ratio of Ga/Pd = 2, 4 and 8 atom/atom ? were investigated for CO2 hydrogenation to methanol. The turnover ...