Quantum chemistry study on the cleavage of methanol catalyzed by hydroxyl ZnO

The reaction mechanism of the decomposition of the methanol catalyzed by hydroxyl ZnO has been investigated by density function theory (DFT). The geometries of reactants, intermediates, transition states, and products on both doublet and quartet potential energy surfaces (PESs) have been fully optimized at the B3LYP/6-31G* level. The calculated results show that the reaction is slightly endothermic by 5.3 kJ/mol, which is in good accordance with the previous experiment. The energies and structures of the crossing points (CPs) between two PESs have been determined. The CP appears after the formation of transition states. The two theoretical models chosen to study the reaction mechanism were compared and discussed. © 2008 World Scientific Publishing Company.