Mechanism for NO2 charging on metal supported MgO

被引：81

作者：

Groenbeck, Henrik ^{[1
]}

机构：

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

[2] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 24期

关键词：

D O I：

10.1021/jp0616415

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：

NO2 adsorbed on MgO(100) supported by Ag or Pt is explored by density functional theory calculations. NO2 is weakly adsorbed on MgO(100), with a bond involving minor oxide to adsorbate charge transfer. However, if MgO is supported, then the adsorption energy is considerably enhanced and NO2 is adsorbed as a nitrite (NO2-). Analysis reveals that the NO2 excess charge originates from the oxide side of the oxide/metal interface and that the electron abstraction increases the oxide/metal adhesion. The proposed mechanism is general and should apply for oxidizing surface species.

引用

页码：11977 / 11981

页数：5

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