Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces
© 2016 Elsevier B.V. Density functional theory calculations of the H 2 molecule over the Pt(111), Pt 4 Pd 5 (111), Pt 3 Ir 6 (111), and Pt 8 Ru 1 (111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H 2 dissociati...
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th-cmuir.6653943832-413082017-09-28T04:20:33Z Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces Kodchakorn K. Lee V. Yana J. Nimmanpipug P. © 2016 Elsevier B.V. Density functional theory calculations of the H 2 molecule over the Pt(111), Pt 4 Pd 5 (111), Pt 3 Ir 6 (111), and Pt 8 Ru 1 (111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H 2 dissociative adsorption shows the lowest barrier in case of the Pt 3 Ir 6 (111) surface. Pt 4 Pd 5 (111) and Pt 8 Ru 1 (111) surfaces show a small energy barrier, while the Cu(111) surface is the highest energy barrier. The difference in the reactivity of H 2 molecule 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 H 2 projected on the surface d-orbital. 2017-09-28T04:20:33Z 2017-09-28T04:20:33Z 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/6653943832/41308 |
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© 2016 Elsevier B.V. Density functional theory calculations of the H 2 molecule over the Pt(111), Pt 4 Pd 5 (111), Pt 3 Ir 6 (111), and Pt 8 Ru 1 (111) surfaces were carried out to derive key properties involving interactions and electronic state of each atom. From the calculations, H 2 dissociative adsorption shows the lowest barrier in case of the Pt 3 Ir 6 (111) surface. Pt 4 Pd 5 (111) and Pt 8 Ru 1 (111) surfaces show a small energy barrier, while the Cu(111) surface is the highest energy barrier. The difference in the reactivity of H 2 molecule 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 H 2 projected on the surface d-orbital. |
| format |
Journal |
| author |
Kodchakorn K. Lee V. Yana J. Nimmanpipug P. |
| spellingShingle |
Kodchakorn K. Lee V. Yana J. Nimmanpipug P. Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces |
| author_facet |
Kodchakorn K. Lee V. Yana J. Nimmanpipug P. |
| author_sort |
Kodchakorn K. |
| 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 |
2017 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84964319333&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/41308 |
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