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Pathways for SO2 dissociation on Cu(100): Density functional theory
Authors
Mohammad Kemal Agusta
Wilson A. Diño
+4 more
Hideaki Kasai
Romel Mozo
Md Mahmudur Rahman
Emmanuel T. Rodulfo
Publication date
12 September 2007
Publisher
Animo Repository
Abstract
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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Last time updated on 03/12/2021