Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1) |
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Authors: | MJ Harrison J Robinson |
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Institution: | Department of Physics, University of Warwick, Coventry, West Midlands CV4 7AL, UK |
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Abstract: | Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO2 the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO2, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO3 on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site. |
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Keywords: | Density functional theory calculations Chemisorption Surface structure Nickel Copper Sulphur dioxide Sulphite Low index single crystal surfaces |
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