Artículo
A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
German, Estefania
; Luna, Carla Romina
; Marchetti, Jorge Mario
; Jasen, Paula Verónica
; Macchi, Carlos Eugenio
; Juan, Alfredo
Fecha de publicación:
11/2013
Editorial:
Elsevier
Revista:
International Journal of Hydrogen Energy
ISSN:
0360-3199
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Ab initio calculations were used to study dehydrogenation energy in a set of systems,pure,Nb- or Zr-doped, free of defects and containing vacancy-like defects MgH2(001) surface. The preferential location site for dopants was determined by means of occupation energy analysis. Zr atom prefers substitutional and interstitial sites while Nb locates on interstitial site close to the surface. The effect of vacancies in the geometric structure and in dehydrogenation energy was considered. It was found that MgH2 containing a Mg vacancy doped with Zr, in an interstitial site and the same system containing Mg-H complex vacancy, modify the surface geometry and weakens the Mg-H bonds making easier the dehydrogenation process. When the surface is doped with Nb despite any vacancy generation, the dehydrogenation is less probable energetically in comparison with Zr-doped.
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Articulos(CCT - TANDIL)
Articulos de CTRO CIENTIFICO TECNOLOGICO CONICET - TANDIL
Articulos de CTRO CIENTIFICO TECNOLOGICO CONICET - TANDIL
Articulos(CIFICEN)
Articulos de CENTRO DE INV. EN FISICA E INGENIERIA DEL CENTRO DE LA PCIA. DE BS. AS.
Articulos de CENTRO DE INV. EN FISICA E INGENIERIA DEL CENTRO DE LA PCIA. DE BS. AS.
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Jasen, Paula Verónica; Macchi, Carlos Eugenio; et al.; A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface; Elsevier; International Journal of Hydrogen Energy; 39; 4; 11-2013; 1732–1739
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