Adsorption and oxidation of NO on Au(111) surface: Density functional studies

被引：47
作者：
Torres, Daniel
Gonzalez, Silvia
Neyman, Konstantin M.
Illas, Francesc
机构：
[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Spain
[3] ICREA, Barcelona 08010, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 422卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2006.02.087
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：
Experiments reveal that NO molecules react with atomic O on the Au(111) surface at low temperature to form NO2. We studied this process using a density functional method and periodic slab models. Structures and energies of all low-coverage adsorption complexes have been determined. Very small calculated adsorption energy of NO on regular Au(111) surface, -20 U mol-', implies that the NO adsorption detected on Au(111) at -175 K takes place on defects. (NO + 0)/Au(111) species form NO2/Au(111) without an activation barrier, releasing 170 kJ mol(-1). No qualitative difference between the reactivity of two- and four-layer Au(111) films is found. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：412 / 416
页数：5
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