Potential energy surfaces for H2 dissociative adsorption on Pt(111) surface - Effects of vacancies

College

College of Science

Department/Unit

Physics

Document Type

Conference Proceeding

Source Title

Surface and Interface Analysis

Volume

40

Issue

6-7

First Page

1103

Last Page

1107

Publication Date

6-1-2008

Abstract

In this study, we determine the effects of having vacancies on the Pt(111) surface to the dissociative adsorption behavior of H2 on Pt(111). We study the potential energy behaviors along the reaction paths based on the potential energy surfaces (PESs) we calculated that are relevant to these systems. Partial results of our current calculations, based on the density functional theory, reveal that vacancies on the substrate can significantly lower the barrier for the dissociative adsorption of H2 on the Pt(111) surface. We attribute this behavior to the increased reactivity of the surface owing to the vacant sites. Of the substrate atoms, we find that those on the surface mainly influence the behavior of H2 adsorption on Pt(111). Copyright © 2008 John Wiley & Sons, Ltd.

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Digitial Object Identifier (DOI)

10.1002/sia.2819

Disciplines

Physics

Keywords

Adsorption; Hydrogen; Potential energy surfaces

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