The catalytic activity of PtCu (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 PtCu (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 by PtCu, which is lower than that of Pt and PtCu. However, the complete dehydrogenation product of methanol, CO, is easier to dissociate from PtCu clusters than from Pt and PtCu clusters. Therefore, Cu doping can improve the catalytic activity and anti-CO toxicity of Pt to a certain extent.