INVESTIGADORES
JUAN Alfredo
artículos
Título:
Theoretical study of hydrogen adsorption on FePd face-centered cubic alloy surfaces
Autor/es:
E. GONZÁLEZ; P. JASEN; N. J. CASTELLANI; A. JUAN
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Editorial:
American Physical Society
Referencias:
Lugar: Ridge, New York; Año: 2005 vol. 71 p. 2354221 - 2354227
ISSN:
0163-1829
Resumen:
Adsorption of hydrogen on the ordered FePd face-centered cubic fcc alloys was investigated using a tight binding theoretical method and a five-layer slab surface model. The calculations predict that hydrogen is bonded mainly to Pd atoms, while the metalmetal bonding is almost not affected on the fcc surfaces. The changes in the electronic structure and bonding in the (100), (110), and (111) surfaces were also analyzed. The Hsurface bond is achieved at the expense of the metalmetal bond. The results are compared with previous studies on FePd face-centered tetragonal (fct) surfaces and FePd bulk structures.