Hydrogen adsorption and diffusion on a Pt (111) cluster

J. M. MARCHETTI; E. GONZÁLEZ; P. JASEN; G. BRIZUELA; A. JUAN

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Año: 2008 vol. 15 p. 319 - 327

0218-625X

We studied the interaction of hydrogen with a Platinum (111) cluster using the atom superposition and electron delocalization–higher binding ASED-TB quantum calculation method. The metal surface was represented by a Pt cluster of seven layers. The effect of hydrogen on this metal substrate was studied by the analysis of the density of states (DOS) and the crystal orbital overlap populations (COOP) curves. The energy surface plots allow us to find a possible diffusion path through the cluster from one side to the other. The Pt-Pt metal bond is weakened during H adsorption and diffusion. The main components in the Pt-H bond are the Pt 6s (31 %), 6p (26%) and 5 dxz (16%) orbitals.