Density functional study of NOx binding on small AunCum (n plus m ≤ 5) clusters

被引：8

作者：

Zhao, Shuang ^{[1
]}

Lu, WeiWei ^{[1
]}

Ren, YunLai ^{[1
]}

Ren, YunLi ^{[1
]}

Wang, JianJi ^{[1
,2
]}

Yin, WeiPing ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Sch Chem Engn, Luoyang 471003, Henan, Peoples R China

[2] Henan Normal Univ, Henan Key Lab Environm Pollut Control, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 993卷

关键词：

Bimetallic clusters; Density functional theory; NOx adsorption; SELECTIVE CATALYTIC-REDUCTION; SILVER CLUSTERS; ELECTRONIC-STRUCTURE; CO OXIDATION; NITRIC-OXIDE; CU; MOLECULES; SPECTROSCOPY; ADSORPTION; REACTIVITY;

D O I：

10.1016/j.comptc.2012.05.037

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：

Density functional theory calculations were performed to investigate the structural and energetic properties of NO. NO2 and NO3 binding on small bimetallic AunCum clusters (n + m <= 5). The adsorbates prefer binding to Cu atoms when both Au and Cu co-exist in the cluster. In general NO is located at top site via the N atom while NO2 and NO3 are located at bridge site via the O atoms. The binding energies and the electron transfer from metal clusters to the adsorbates follow the same order NO3 > NO2 > NO. Besides, the dope of Cu atoms in Au-n clusters can greatly increase the binding energy with respect to pure Au-n. The N-O vibrational properties of the complex clusters were also discussed and analyzed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：90 / 96

页数：7

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