Journal of Molecular Catalysis A-Chemical, Vol.329, No.1-2, 77-85, 2010
Mechanistic aspect of ethanol synthesis from methanol under CO hydrogenation condition on MoSx cluster model catalysts
The mechanism of ethanol synthesis from methanol under synthesis gas utilizing non-stoichiometric Mo20S43 and Mo20S36 clusters as model catalysts has been computed on the basis of density functional theory. The first step is methanol hydrogenolysis to form surface CH3, and the second step is CO insertion into surface CH3 to form surface acyl (CH3CO). The third step is surface acyl hydrogenation to form ethanol. (C) 2010 Elsevier B.V. All rights reserved.