Theoretical study of the catalytic cycle for ethylene hydrogenation on a dipalladium clusterстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A theoretical study of the potential energy surface is carried out for the catalytic cycle of ethylene hydrogenation on a Pd-2 cluster using the reaction-path Hamiltonian. The catalytic cycle consists of five related reactions involving ten stationary points. The isomerization of the bridged Pd2H2 complex into the trans complex with a maximal barrier of 21.5 kcal/mol rather than the activation of the H-H bond is the most important reaction step. A conclusion is drawn that catalysts based on dipalladium complexes in which the dihydride product readily forms a trans form can be active in ethylene hydrogenation.