Abstract
Small palladium clusters show catalytic activity for the hydrogenation reaction of acetylene to form ethylene. The catalytic effect is important in both the dissociative adsorption step of hydrogen molecule and in the surface reaction step between acetylene and hydrogen. Energetically, the effect is larger for the first step. In the second step, we considered the Eley-Rideal mechanism and the Langmuir-Hinshelwood mechanism. In any case, the hydrogen adsorbed on palladium is very reactive despite of the PdH bond. Among the three modes of the reaction studied here, the two step Langmuir-Hinshelwood mechanism involving vinyl radical as a surface intermediate seems to be the most probable mechanism. We explained the selectivities in the hydrogenation of acetylene included as impurities in ethylene gas.
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Nakatsuji, H., Hada, M. (1986). Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_34
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DOI: https://doi.org/10.1007/978-94-009-4656-9_34
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