H2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx

被引：20
|
作者：
Klacar, Simon [1 ]
Gronbeck, Henrik
机构：
[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
来源：
CATALYSIS SCIENCE & TECHNOLOGY | 2013年 / 3卷 / 01期
基金：
瑞典研究理事会;
关键词：
IN-SITU FTIR; SILVER-ALUMINA; OXYGEN; HYDROCARBONS; ADSORPTION; SURFACES; AG(111); SCR; MECHANISM; OXIDATION;
D O I：
10.1039/c2cy20343j
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：
Hydrogen assisted selective catalytic reduction of NOx over Ag/Al2O3 with either hydrocarbons or ammonia as reducing agents is an emerging technology for lean NOx reduction. Herein, we present a density functional theory study of H-2 dissociation over a representative set of sites present on the Ag/Al2O3 catalyst. Whereas H-2 dissociation over supported Ag ions and oxidized Ag surfaces is found to be facile, dissociation over metallic Ag, defect free Al2O3 and alumina-supported Ag is associated with high barriers. The results are rationalized by analysis of the electronic structure.
引用
收藏
页码：183 / 190
页数：8
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