The reaction mechanism of ZnO catalyzing methanol decomposition has been investigated by B3LYP method of density function theory at two different levels. The geometries of reactants, intermediates, transistion states and products have been calculated. In addition, nature bond orbital (NBO) and atoms in molecules (AIM) theories have been used to discuss bond natures and orbital interactions. The two simplified models of single ZnO with hydroxyl group and double ZnO with hydroxyl group have been used in the research respectively. The results of two different levels indicated that the reaction mechanism and the change trend of correspondence energy were consistent, and the reaction which was catalyzed by double ZnO with hydroxyl group was easier to occur.

Key words: methanol, ZnO catalyzer, density functional theory, transition state