Theoretical study of hydrogen adsorption on FePd face-centered cubic alloy surfaces

E. GONZÁLEZ; P. JASEN; N. J. CASTELLANI; A. JUAN

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

American Physical Society

Lugar: Ridge, New York; Año: 2005 vol. 71 p. 2354221 - 2354227

0163-1829

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 metal–metal 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 H–surface bond is achieved at the expense of the metal–metal bond. The results are compared with previous studies on FePd face-centered tetragonal (fct) surfaces and FePd bulk structures.