The catalytic activity of Pt_nCu_m (n = 1-3, m = 0-2) clusters for methanol dehydrogenation to CO

A large number of experiments show that PtCu catalyst has a good catalytic effect on methanol decomposition. Therefore, density functional theory (DFT) was used to further study the dehydrogenation of methanol catalyzed by Pt_nCu_m (n = 1-3, m = 0-2). The energy diagrams of O-adsorption path and H-adsorption path were drawn. By calculation, the Pt is the active site of the whole reaction process, and the barrier energy of the rate-determining step is 11.09 kcal mol^-1 by Pt₂Cu, which is lower than that of Pt₃ and PtCu₂. However, the complete dehydrogenation product of methanol, CO, is easier to dissociate from PtCu₂ clusters than from Pt₃ and Pt₂Cu clusters. Therefore, Cu doping can improve the catalytic activity and anti-CO toxicity of Pt to a certain extent.