Pathways for SO2 dissociation on Cu(100): Density functional theory
The dissociation of SO2 on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) and (P2) , the difference being in the formation of the intermediate product SO...
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oai:animorepository.dlsu.edu.ph:faculty_research-48032021-10-13T00:19:52Z Pathways for SO2 dissociation on Cu(100): Density functional theory Mozo, Romel Agusta, Mohammad Kemal Rahman, Md Mahmudur Diño, Wilson A. Rodulfo, Emmanuel T. Kasai, Hideaki The dissociation of SO2 on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) and (P2) , the difference being in the formation of the intermediate product SO. It is found that P1 is favored kinetically with a total effective dissociation barrier of 0.78eV compared to P2 which has 1.58eV. The transition state leading to the formation of O+SO is found to be a result of the weakened interaction between the O of SO and the surface while the transition state for breaking SO is seen to be that of the repulsive nature of co-adsorbed S and O. The co-adsorbed S has a lower diffusion barrier of 0.41eV compared to O which has a barrier ranging from 0.49 to 0.95eV. © IOP Publishing Ltd. 2007-09-12T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/3801 info:doi/10.1088/0953-8984/19/36/365244 https://animorepository.dlsu.edu.ph/context/faculty_research/article/4803/type/native/viewcontent/365244.html Faculty Research Work Animo Repository Copper compounds Dissociation Decomposition (Chemistry) Physics |
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Copper compounds Dissociation Decomposition (Chemistry) Physics Mozo, Romel Agusta, Mohammad Kemal Rahman, Md Mahmudur Diño, Wilson A. Rodulfo, Emmanuel T. Kasai, Hideaki Pathways for SO2 dissociation on Cu(100): Density functional theory |
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The dissociation of SO2 on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) and (P2) , the difference being in the formation of the intermediate product SO. It is found that P1 is favored kinetically with a total effective dissociation barrier of 0.78eV compared to P2 which has 1.58eV. The transition state leading to the formation of O+SO is found to be a result of the weakened interaction between the O of SO and the surface while the transition state for breaking SO is seen to be that of the repulsive nature of co-adsorbed S and O. The co-adsorbed S has a lower diffusion barrier of 0.41eV compared to O which has a barrier ranging from 0.49 to 0.95eV. © IOP Publishing Ltd. |
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text |
| author |
Mozo, Romel Agusta, Mohammad Kemal Rahman, Md Mahmudur Diño, Wilson A. Rodulfo, Emmanuel T. Kasai, Hideaki |
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Mozo, Romel Agusta, Mohammad Kemal Rahman, Md Mahmudur Diño, Wilson A. Rodulfo, Emmanuel T. Kasai, Hideaki |
| author_sort |
Mozo, Romel |
| title |
Pathways for SO2 dissociation on Cu(100): Density functional theory |
| title_short |
Pathways for SO2 dissociation on Cu(100): Density functional theory |
| title_full |
Pathways for SO2 dissociation on Cu(100): Density functional theory |
| title_fullStr |
Pathways for SO2 dissociation on Cu(100): Density functional theory |
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Pathways for SO2 dissociation on Cu(100): Density functional theory |
| title_sort |
pathways for so2 dissociation on cu(100): density functional theory |
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Animo Repository |
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2007 |
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https://animorepository.dlsu.edu.ph/faculty_research/3801 https://animorepository.dlsu.edu.ph/context/faculty_research/article/4803/type/native/viewcontent/365244.html |
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