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 ( < 450 K, similar to 1 atm). Reactions of model compounds L-2(H)Zr(X)(2)Zr(H)L-2 (X = H, L = OSia parts per thousand (), X = L = OMe ()), L(H)Zr(O)(2)Zr(H)L (L = OSia parts per thousand (), Cp()) and (a parts per thousand SiO)(2)(H)Zr-O-Zr(H)(OSia parts per thousand)(2) ( and ) with the propane molecule were studied using the density functional theory method. The results show that centers of the , and types and especially 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.