First principles investigations on fuel cell reactions: H 2-Pt(111) interactions

We determine the effects of having vacancies on the Pt(111) surface to the dissociative adsorption behavior of H2 on Pt(lll). 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. By comparing...

Full description

Saved in:
Bibliographic Details
Main Authors: Arboleda, Nelson B., Jr., Kasai, Hideaki
Format: text
Published: Animo Repository 2008
Subjects:
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/1357
https://animorepository.dlsu.edu.ph/context/faculty_research/article/2356/type/native/viewcontent
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: De La Salle University
id oai:animorepository.dlsu.edu.ph:faculty_research-2356
record_format eprints
spelling oai:animorepository.dlsu.edu.ph:faculty_research-23562022-08-30T02:28:18Z First principles investigations on fuel cell reactions: H 2-Pt(111) interactions Arboleda, Nelson B., Jr. Kasai, Hideaki We determine the effects of having vacancies on the Pt(111) surface to the dissociative adsorption behavior of H2 on Pt(lll). 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. By comparing these results to those of an ideal Pt(111) surface, we find that the vacant sites enhance the surface reactivity by lowering the activation barriers for H2 dissociative adsorption, as shown by several new reactions paths we observed corresponding to near spontaneous reactions. The results also corroborates our earlier findings that of the substrate atoms, the surface (first-layer) atoms mainly influence the behavior of H2 adsorption on Pt(111), and that the onset of H2 dissociation and barrier location are also altered by the presence of vacancies. © 2008 The Surface Science Society of Japan. 2008-05-22T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/1357 https://animorepository.dlsu.edu.ph/context/faculty_research/article/2356/type/native/viewcontent Faculty Research Work Animo Repository Adsorption Hydrogen Potential energy surfaces
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Adsorption
Hydrogen
Potential energy surfaces
spellingShingle Adsorption
Hydrogen
Potential energy surfaces
Arboleda, Nelson B., Jr.
Kasai, Hideaki
First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
description We determine the effects of having vacancies on the Pt(111) surface to the dissociative adsorption behavior of H2 on Pt(lll). 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. By comparing these results to those of an ideal Pt(111) surface, we find that the vacant sites enhance the surface reactivity by lowering the activation barriers for H2 dissociative adsorption, as shown by several new reactions paths we observed corresponding to near spontaneous reactions. The results also corroborates our earlier findings that of the substrate atoms, the surface (first-layer) atoms mainly influence the behavior of H2 adsorption on Pt(111), and that the onset of H2 dissociation and barrier location are also altered by the presence of vacancies. © 2008 The Surface Science Society of Japan.
format text
author Arboleda, Nelson B., Jr.
Kasai, Hideaki
author_facet Arboleda, Nelson B., Jr.
Kasai, Hideaki
author_sort Arboleda, Nelson B., Jr.
title First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
title_short First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
title_full First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
title_fullStr First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
title_full_unstemmed First principles investigations on fuel cell reactions: H 2-Pt(111) interactions
title_sort first principles investigations on fuel cell reactions: h 2-pt(111) interactions
publisher Animo Repository
publishDate 2008
url https://animorepository.dlsu.edu.ph/faculty_research/1357
https://animorepository.dlsu.edu.ph/context/faculty_research/article/2356/type/native/viewcontent
_version_ 1743177797512200192