Ethylene, sulphur, and chlorine coadsorption on Pd(111): a theoretical study of poisoning and promotion |
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Authors: | P A Gravil H Toulhoat |
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Institution: | Institut Français du Pétrole, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex, France |
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Abstract: | First principles calculations for the coadsorption of C2H4 with S and Cl on Pd(111) are presented. Sulphur poisons adsorption, decreasing the strength of the ethylene–surface interaction. While low coverages of chlorine alone do not appear to affect ethylene adsorption on the otherwise clean palladium surface, chlorine does act as a promoter on the sulphur poisoned surface, increasing the strength of the ethylene–surface interaction. The promotional effect is attributed to changes in the dative bonding of the molecule and the surface and cannot be explained solely in terms of changes in the metal workfunction. |
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Keywords: | Catalysis Chemisorption Chlorine Density functional calculations Ethylene Low index single crystal surfaces Palladium Sulphur |
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