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

• Main Authors: Arboleda, Nelson B., Kasai, Hideaki
• Format: text
• Published: Animo Repository 2008
• Subjects: Adsorption; Hydrogen; Potential energy surfaces; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1358
• Institution: De La Salle University

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.