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
Recommended Citation
Arboleda, N. B., & Kasai, H. (2008). Potential energy surfaces for H2 dissociative adsorption on Pt(111) surface - Effects of vacancies. Surface and Interface Analysis, 40 (6-7), 1103-1107. https://doi.org/10.1002/sia.2819
Disciplines
Physics
Keywords
Adsorption; Hydrogen; Potential energy surfaces
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