Hydrogenolysis and hydroisomerization of neopentane on titanium and zirconium hydrides stabilized on the surface of SiO2: A theoretical study by density functional theory

Abstract  The model reactions of neopentane hydrogenolysis and hydroisomerization on transition metal hydrides (≡Si-O)3MIVH (1), (≡Si-O)2MIVH2 (2), and (≡Si-O)2MIIIH (3) (M = Zr, Ti) immobilized on the surface of silica were st