Hydrogen Adsorption on PdGa(110): A DFT Study

P. BECHTHOLD; P. JASEN; E. GONZÁLEZ; A. JUAN

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 vol. 116 p. 17518 - 17524

1932-7447

H and Pd bonding is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(110) surface upon the introduction of one or two hydrogen atoms are addressed. H locates only on Pd atop geometry and no interaction with Ga is detected. The Pd-Pd bond strength decreases as the new Pd-H bond is formed. The effect of H is limited to its first Pd neighbor. An analysis of orbital interaction reveals that Pd-H bonding mainly involves Pd 5s and H 1s orbitals with less participation of Pd 5p and 4d orbitals.