A study of binuclear zirconium hydride catalysts of the hydrogenolysis of alkanes by the density functional theory method

Binuclear hydride centers containing two Zr(IV) atoms are suggested as promising catalysts for the hydrogenolysis of alkanes under mild conditions (T < 450 K, p ∼ 1 atm). Reactions of model compounds L₂(H)Zr(X)₂Zr(H)L₂ (X = H, L = OSi≡ (4a), X = L = OMe (4d)), L(H)Zr(O)₂Zr(H)L (L = OSi≡ (4b), Cp(4c)) and (≡SiO)₂(H)Zr-O-Zr(H)(OSi≡)₂ (4e and 4f) with the propane molecule were studied using the density functional theory method. The results show that centers of the 4a, 4e, and 4f types and especially 4b are promising catalysts of the hydrogenolysis of alkanes due to a high degree of unsaturation of two Zr atoms and their sequential participation in the splitting of the C-C bond and hydrogenation of ethylene formed as a result of splitting.