Abstract
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 PtnCum (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 11.09kcalmol-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.
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