Artículo
Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
Juarez, Maria Fernanda
; Soldano, Germán
; Santos, Elizabeth del Carmen
; Guesmi, Hazar; Tielens, Frederik; Mineva, Tzonka
Fecha de publicación:
07/2016
Editorial:
Academic Press Inc Elsevier Science
Revista:
Computation
ISSN:
2079-3197
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s)
Palabras clave:
Bimetallic Alloy
,
Hydrogen Adsorption
,
Dopants
,
Dft
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Juarez, Maria Fernanda; Soldano, Germán; Santos, Elizabeth del Carmen; Guesmi, Hazar; Tielens, Frederik; et al.; Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications; Academic Press Inc Elsevier Science; Computation; 4; 3; 7-2016
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