Artículo
Hydrogen Adsorption on PdGa(100), (111) and (-1-1-1) Surfaces: A DFT Study
Bechthold, Pablo Ignacio
; Ardenghi, Juan Sebastian
; Nagel, Oscar Amadeo; Juan, Alfredo
; Gonzalez, Estela Andrea
; Jasen, Paula Verónica
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Fecha de publicación:
02/2014
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
International Journal of Hydrogen Energy
ISSN:
0360-3199
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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 are addressed. H interacts with Pd atoms with a tilted geometry on (100) and (111) surfaces. On the (111) surface two possible forms for H adsorption are detected: one is observed atop perpendicular to the surface and the other one is subsuperficial, both with similar adsorption energies. The Ga-H interaction is energetically less stable and is only present on the (100) plane. Pd-Pd bond strength decreases up to 53.8% as the new Pd-H bond is formed. The Pd-H bond length differs less than 1%, compared to the gas phase value for the (100), (111) and atop (111). However in the (111) subsurface-H bond length is about 2.17 Å. The effect of H is limited to its first Pd neighbor. Analysis of orbital interaction reveals that the Pd-H bond mainly involves s-s and s-p orbitals with lower participation of Pd 4d orbitals. The computed H vibration frequencies after adsorption show values of 1786, 1289 and 633.5 cm-1 that correspond to top, bridge and hollow sites respectively.
Palabras clave:
DFT
,
HYDROGEN ADSORPTION
,
INTERMETALLIC COMPOUNDS
,
PDGA
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Nagel, Oscar Amadeo; Juan, Alfredo; Gonzalez, Estela Andrea; et al.; Hydrogen Adsorption on PdGa(100), (111) and (-1-1-1) Surfaces: A DFT Study; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 39; 5; 2-2014; 2093-2103
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