Abstract :
Adsorption of hydrogen on the ordered FePd face centered tetragonal alloy is investigated using a tight binding theoretical method. The changes in the electronic structure and bonding in the (100), (110) and (111) surfaces are analyzed. A simplified model for H diffusion to the bulk is also developed. The H-surface bond is achieved at the expense of the metal–metal bond being the Pd–Pd the more affected in the (100) and (110) cases.
