Surface complexes of nitric oxide:: adsorption of anionic NO and N2O2 on CaO

被引：44

作者：

Snis, A ^{[1
]}

Panas, I ^{[1
]}

机构：

[1] Gothenburg Univ, Dept Inorgan Chem, S-41296 Gothenburg, Sweden

来源：

SURFACE SCIENCE | 1998年 / 412-13卷

关键词：

ab initio quantum chemical methods and calculations; calcium oxide; catalysis; chemisorption; nitrogen oxides; single crystal surfaces; surface defects; vibrations of adsorbed molecules;

D O I：

10.1016/S0039-6028(98)00469-5

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：

Chemical reactions involving nitric oxide molecules and a calcium oxide surface are addressed by means of quantum chemistry. The regularised complete active space self-consistent held method (reg-CASSCF) is employed to determine structures and vibrational frequency bands of the monomeric and dimeric surface species. Stabilities are computed by the CASPT2 method. Reactivity trends for the adsorbates are estimated for various surface sites, including bonding to the Ca and O surface atoms, to an oxygen vacancy and to two different edge sites. Implications of excess surface electrons to heterogeneous NO reduction processes at oxide catalysts are discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：477 / 488

页数：12

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