The activation of C-H bonds in C1-C3 alkanes by zirconium(III,IV) and titanium(III,IV) hydrides immobilized on the surface of SiO2: a density functional theory study

Abstract  Model reactions of the (≡Si-O-)3MIVH (1), (≡Si-O-)2MIVH2 (2), and (≡Si-O-)2MIIIH (3) hydrides, where M = Ti and Zr, immobilized on the surface of silica with methane and propane were studied by the density fun