A DFT study of C–C bond hydrogenolysis in alkanes on silica-supported zirconium monohydrides (≡Si–O)3ZrH and dihydrides (≡Si–O)2ZrH2 shows that only the latter are capable of catalysing this process under mild conditions.
A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides
D. V. Besedin, L. A. Ustynyuk, Y. A. Ustynyuk and V. V. Lunin, Mendeleev Commun., 2002, 12, 173 DOI: 10.1070/MC2002v012n05ABEH001645
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