Absorption of hydrogen on FePd fcc surfaces

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

San Carlos de Bariloche, Río Negro

Congreso; Primer Congreso Nacional de Hidrógeno y Fuentes sustentables de Energía - HYFUSEN 2005; 2005

Absortion of hydrogen on the ordered FePd face centered cubic (FCC) alloys was investigated using a tight-binding theoretical method and a five layers 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 analized. The H-surface bond is achieved at expense of the metal-metal bond. The results are compared with previous studies on FePd face centered tetragonal (FCT) surfaces and FePd bulk structures