H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation

The catalytic property of the intermetallic compound Pt3Ti is investigated by studying the interaction of its (111) surface with hydrogen. The study is aimed to provide atomic scale understanding on the behavior of the compound towards hydrogen where previous experimental works showed conflicting ob...

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Main Author: Mozo, Romel Raganas
Format: text
Language:English
Published: Animo Repository 2009
Online Access:https://animorepository.dlsu.edu.ph/etd_masteral/3806
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Institution: De La Salle University
Language: English
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spelling oai:animorepository.dlsu.edu.ph:etd_masteral-106442021-01-14T01:59:16Z H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation Mozo, Romel Raganas The catalytic property of the intermetallic compound Pt3Ti is investigated by studying the interaction of its (111) surface with hydrogen. The study is aimed to provide atomic scale understanding on the behavior of the compound towards hydrogen where previous experimental works showed conflicting observations. Result of this work will have implication to applications such as hydrogenation reactions where hydrogen molecules need to be split in order for the succeeding reaction to occur. Computational technique based on density functional theory is used to obtain the two-dimensional potential energy surface (2-D PES) which describes the energy variation of the system with H-H bond length, r, and distance from the substrate, z, i.e. U = U(r, z). The barrier to H2 dissociation and the binding energy of H atom at the different sites of the substrate are estimated, and the results are compared to that for pure Pt. Charge density distribution is used to explain how Ti atoms modify the surface of the compound relative to the surface of pure Pt. iii 2009-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/etd_masteral/3806 Master's Theses English Animo Repository
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
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content_provider De La Salle University Library
collection DLSU Institutional Repository
language English
description The catalytic property of the intermetallic compound Pt3Ti is investigated by studying the interaction of its (111) surface with hydrogen. The study is aimed to provide atomic scale understanding on the behavior of the compound towards hydrogen where previous experimental works showed conflicting observations. Result of this work will have implication to applications such as hydrogenation reactions where hydrogen molecules need to be split in order for the succeeding reaction to occur. Computational technique based on density functional theory is used to obtain the two-dimensional potential energy surface (2-D PES) which describes the energy variation of the system with H-H bond length, r, and distance from the substrate, z, i.e. U = U(r, z). The barrier to H2 dissociation and the binding energy of H atom at the different sites of the substrate are estimated, and the results are compared to that for pure Pt. Charge density distribution is used to explain how Ti atoms modify the surface of the compound relative to the surface of pure Pt. iii
format text
author Mozo, Romel Raganas
spellingShingle Mozo, Romel Raganas
H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
author_facet Mozo, Romel Raganas
author_sort Mozo, Romel Raganas
title H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
title_short H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
title_full H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
title_fullStr H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
title_full_unstemmed H2 dissociative adsorption on Pt3Ti (111)-a density functional theory investigation
title_sort h2 dissociative adsorption on pt3ti (111)-a density functional theory investigation
publisher Animo Repository
publishDate 2009
url https://animorepository.dlsu.edu.ph/etd_masteral/3806
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