HYDROGEN ADSORPTION AND DIFFUSION ON A Pt(111) CLUSTER-Reference-Cited by-同舟云学术

HYDROGEN ADSORPTION AND DIFFUSION ON A Pt(111) CLUSTER

Published:2008-06 Issue:03 Volume:15 Page:319-327
ISSN:0218-625X
Container-title:Surface Review and Letters
language:en
Short-container-title:Surf. Rev. Lett.

Author:

MARCHETTI J. M.¹,GONZÁLEZ E.²³,JASEN P.²⁴,BRIZUELA G.²,JUAN A.²

Affiliation:

1. Planta Piloto de Ingeniería Química (UNS-CONICET), Camino La Carrindanga Km. 7, 8000 Bahía Blanca, Argentina

2. Departamento de Física, Universidad Nacional del Sur. Av. Alem 1253, 8000 Bahía Blanca, Argentina

3. Departamento de Ing. Mecánica, Universidad Tecnológica Nacional — Facultad Regional Bahía Blanca, 11 de Abril 461, 8000 Bahía Blanca, Argentina

4. Departamento de Ing. Eléctrica, Universidad Tecnológica Nacional — Facultad Regional Bahía Blanca, 11 de Abril 461, 8000 Bahía Blanca, Argentina

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 a Pt cluster 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. 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 d xz (16%) orbitals.

Publisher

World Scientific Pub Co Pte Lt

Subject

Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0218625X0801141X

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