Quantum chemical analysis of mechanisms of phenylacetylene and styrene hydrogenation to ethylbenzene on the Pd{111} surface |
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Authors: | R. S. Shamsiev F. O. Danilov V. R. Flid |
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Affiliation: | 1.Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies),Moscow,Russian Federation |
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Abstract: | The mechanisms of the hydrogenation of phenylacetylene and styrene to ethylbenzene on the Pd{111} surface, which are secondary reactions of the selective hydrogenation of phenylacetylene, were studied by the DFT-PBE method. The position of the Ph group of the styrene molecule with respect to the Pd surface is shown to exert a noticeable effect on the mechanism of the process. If the Ph group is adsorbed on the Pd surface, then the addition of the first H atom to the terminal C atom of the styrene molecule is most probable. If Ph does not contact the surface, then the most substituted C atom of the styrene molecule is first hydrogenated. On the whole, the interaction of the Ph group with the Pd{111} surface results in stable adsorption structures, the hydrogenation of which on the Pd{111} surface is strongly hindered. The Gibbs activation energy (ΔG≠298) is 22.9 and 27.1 kcal mol–1 in the most probable reaction routes of styrene hydrogenation to ethylbenzene and direct hydrogenation of phenylacetylene to ethylbenzene, respectively. |
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