Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces

© 2016 Elsevier B.V. Density functional theory calculations of the H2molecule over the Pt(111), Pt4Pd5(111), Pt3Ir6(111), and Pt8Ru1(111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H2dissociative adsorption show...

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Main Authors:	Kanchanok Kodchakorn, Vannajan Sanghiran Lee, Janchai Yana, Piyarat Nimmanpipug
Format:	Journal
Published:	2018
Subjects:	Chemistry Materials Science Physics and Astronomy
Online Access:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84964319333&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55430
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Institution:	Chiang Mai University

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spelling	th-cmuir.6653943832-554302018-09-05T03:13:08Z Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces Kanchanok Kodchakorn Vannajan Sanghiran Lee Janchai Yana Piyarat Nimmanpipug Chemistry Materials Science Physics and Astronomy © 2016 Elsevier B.V. Density functional theory calculations of the H2molecule over the Pt(111), Pt4Pd5(111), Pt3Ir6(111), and Pt8Ru1(111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H2dissociative adsorption shows the lowest barrier in case of the Pt3Ir6(111) surface. Pt4Pd5(111) and Pt8Ru1(111) surfaces show a small energy barrier, while the Cu(111) surface is the highest energy barrier. The difference in the reactivity of H2molecule with the surface is pointed out by the differences in the valence electron configuration of approaching hydrogen which is also verified from the density of state curve. The electronic structure plots illustrate the substituted atoms can interact with molecular H2projected on the surface d-orbital. 2018-09-05T02:55:41Z 2018-09-05T02:55:41Z 2016-11-25 Journal 02578972 2-s2.0-84964319333 10.1016/j.surfcoat.2016.04.014 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84964319333&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55430
institution	Chiang Mai University
building	Chiang Mai University Library
country	Thailand
collection	CMU Intellectual Repository
topic	Chemistry Materials Science Physics and Astronomy
spellingShingle	Chemistry Materials Science Physics and Astronomy Kanchanok Kodchakorn Vannajan Sanghiran Lee Janchai Yana Piyarat Nimmanpipug Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
description	© 2016 Elsevier B.V. Density functional theory calculations of the H2molecule over the Pt(111), Pt4Pd5(111), Pt3Ir6(111), and Pt8Ru1(111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H2dissociative adsorption shows the lowest barrier in case of the Pt3Ir6(111) surface. Pt4Pd5(111) and Pt8Ru1(111) surfaces show a small energy barrier, while the Cu(111) surface is the highest energy barrier. The difference in the reactivity of H2molecule with the surface is pointed out by the differences in the valence electron configuration of approaching hydrogen which is also verified from the density of state curve. The electronic structure plots illustrate the substituted atoms can interact with molecular H2projected on the surface d-orbital.
format	Journal
author	Kanchanok Kodchakorn Vannajan Sanghiran Lee Janchai Yana Piyarat Nimmanpipug
author_facet	Kanchanok Kodchakorn Vannajan Sanghiran Lee Janchai Yana Piyarat Nimmanpipug
author_sort	Kanchanok Kodchakorn
title	Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
title_short	Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
title_full	Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
title_fullStr	Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
title_full_unstemmed	Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
title_sort	density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
publishDate	2018
url	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84964319333&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55430
_version_	1681424504289492992

Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces

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