Effect of γ-Al2O3 substrate on NO2 interaction with supported BaO clusters

被引：24

作者：

Cheng, Lei ^{[1
]}

Ge, Qingfeng ^{[1
]}

机构：

[1] So Illinois Univ, Dept Chem & Biochem, Carbondale, IL 62901 USA

来源：

SURFACE SCIENCE | 2007年 / 601卷 / 12期

关键词：

density functional theory calculations; NOx storage and reduction; substrate effect; barium oxide; gamma-Al2O3;

D O I：

10.1016/j.susc.2007.04.112

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：

BaO oxide is the main storage component of the NO, storage and reduction catalysts. Herein, the interactions between the NO2 molecule and the unsupported as well as gamma-Al2O3 Supported BaO clusters have been studied using the first principle density functional theory calculation. Our results indicated that there is a strong synergetic effect involving both the BaO clusters and the surface of the gamma-Al2O3 substrate toward NO2 adsorption. The interfacial region between the monodispersed BaO cluster and the substrate surface that allows NO2 to bond with the cluster and the surface simultaneously was shown to be optimal for N02 adsorption. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：L65 / L68

页数：4

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