Density functional theory study of CO oxidation by O2 on Aun (n=11, 13 and 14) clusters as catalysis: From a comparative review

被引：3

作者：

Cheng, Xueli ^{[1
]}

Li, Feng ^{[2
]}

Wang, Chang'an ^{[1
]}

机构：

[1] Taishan Univ, Sch Chem & Chem Engn, Tai An 271000, Shandong, Peoples R China

[2] Taishan Univ, Sch Phys & Elect Engn, Tai An 271000, Shandong, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2016年 / 1097卷

基金：

中国国家自然科学基金;

关键词：

CO oxidation; M06; Gold clusters; Catalysis; GOLD CLUSTERS; ADSORPTION; MOLECULES; CHEMISTRY; ENERGIES; GEOMETRY; AU-11; DFT;

D O I：

10.1016/j.comptc.2016.10.007

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The CO oxidation mechanisms on the selected planar and spatial Au-11, Au-13 and Au-14 clusters were investigated systematically with G09 program package. Carbon monoxide adsorbs to the Au atoms with the lowest coordination numbers, and after CO oxidation occurring at the peaks and edges of planar Au clusters, the clusters continue to maintain planarity. However, the energy barrier of the CO oxidation at the interior Au atoms of planar Au-11 cluster is much higher, and the Au plane is destroyed after the first-step oxidation. The cluster structures of nonplanar Au clusters will be destroyed after CO oxidation. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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