HYDROGEN ADSORPTION AND DIFFUSION ON APt(111)CLUSTER

J. M. Marchetti, E. González, P. Jasen, G. Brizuela and A. Juan ()
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J. M. Marchetti: Planta Piloto de Ingeniería Química (UNS-CONICET), Camino La Carrindanga Km. 7, 8000 Bahía Blanca, Argentina
E. González: Departamento de Física, Universidad Nacional del Sur. Av. Alem 1253, 8000 Bahía Blanca, Argentina;
P. Jasen: Departamento de Física, Universidad Nacional del Sur. Av. Alem 1253, 8000 Bahía Blanca, Argentina;
G. Brizuela: Departamento de Física, Universidad Nacional del Sur. Av. Alem 1253, 8000 Bahía Blanca, Argentina
A. Juan: Departamento de Física, Universidad Nacional del Sur. Av. Alem 1253, 8000 Bahía Blanca, Argentina

Surface Review and Letters (SRL), 2008, vol. 15, issue 03, 319-327

Abstract: The interaction of hydrogen with a platinum (111) cluster using the atom superposition and electron delocalization–higher binding ASED-TB quantum calculation method was studied. The metal surface was represented by aPtcluster of seven layers. The effect of hydrogen on this metal substrate was studied by the analysis of density of states and crystal orbital overlap populations curves. The energy surface plots allow us to find a possible diffusion path through the cluster from one side to the other. ThePt–Ptmetal bond is weakened duringHadsorption and diffusion. The main components in thePt–Hbond are thePt6s (31%), 6p (26%), and 5dxz(16%) orbitals.

Keywords: Hydrogen; surface; platinum (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X0801141X

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