Theoretical Study of Hydrogen Adsorption on FePd fcc Alloy Surfaces

ESTELA ANDREA GONZALEZ; PAULA V, JASEN; CASTELLANI NORBERTO,; JUAN ALFREDO,

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

The American Physical Society

Año: 2005 vol. 71 p. 14 - 24

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.