Fundamental aspects of NOx adsorption on BaO

被引：50

作者：

Grönbeck, H

Broqvist, P

Panas, I

机构：

[1] Chalmers Univ Technol, Competence Ctr Catalysis, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Dept Environm Inorgan Chem, SE-41296 Gothenburg, Sweden

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 02期

关键词：

NOx adsorption; BaO(100); BaO; surface; clusters; DFT; CPMD; density functional calculations; catalysis; chemisorption; nitrogen oxides;

D O I：

10.1016/j.susc.2005.10.047

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 nature of NO2 and nitrite/nitrate pairs adsorbed oil BaO has been studied within the density functional theory. Size effects are investigated by comparing results for the BaO molecule, BaO clusters [(BaC)(x), x = 4, 6, 9, 12] and BaO(100). The adsorption energies show weak dependence oil size, which is a manifestation of the fast size convergence of the BaO electronic structure and the local character of the NO2 adsorption bond. Nitrite/nitrate pair formation is associated with a significant energy gain. For BaO(100), the stability of the pair is insensitive to the nitrite-nitrate separation, a finding that demonstrates a surface mediated non-local mechanism of molecular pair formation on oxide surfaces. The results have implications for the understanding of NOx storage and reduction catalysts. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：403 / 408

页数：6

共 30 条

[1] Influence of CO2 on storage and release of NOx on barium-containing catalyst [J].