A theoretical DFT study of the mechanism of C-C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides

摘要

A DFT study of C-C bond hydrogenolysis in alkanes on silica-supported zirconium monohydrides (=Si-O)(3)ZrH and dihydrides (=Si-O)(2)ZrH2 shows that only the latter are capable of catalysing this process under mild conditions. [References: 16]