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

被引：0

作者：

Wang, Qing-Yun ^{[1
]}

Wang, Chun-Yan ^{[1
]}

Tong, Yong-Chun ^{[1
]}

Xu, Xin-Jian ^{[1
]}

Bai, Qing-Ling ^{[1
]}

Li, Shou-Bo ^{[1
]}

机构：

[1] Hexi Univ, Key Lab Hexi Corridor Resources Utilizat Gansu, Coll Chem & Chem Engn, Zhangye 734000, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2021年 / 27卷 / 07期

关键词：

Density functional theory; Methanol; PtCu catalyst; OXYGEN REDUCTION; MOLECULAR CALCULATIONS; PTCU NANODENDRITES; OXIDATION; PLATINUM; ELECTROOXIDATION; DECOMPOSITION; SURFACE; NANOPARTICLES; PERFORMANCE;

D O I：

10.1007/s00894-021-04836-8

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 11.09 kcal mol(-1) by Pt2Cu, which is lower than that of Pt-3 and PtCu2. However, the complete dehydrogenation product of methanol, CO, is easier to dissociate from PtCu2 clusters than from Pt-3 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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页数：8

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