A PM3 theoretical study of the adsorption and dissociation of water on MgO surfaces

被引：12

作者：

Almeida, AL

Martins, JBL

Taft, CA

Longo, E

Andres, J

Lie, SK

机构：

[1] Ctr Brasileiro Pesquisas Fis, Dept Mat Condensada & Fis Estatisca, BR-22290180 Rio De Janeiro, Brazil

[2] Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil

[3] Univ Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain

[4] Univ Fed Fluminense, Dept Fis, BR-24249 Niteroi, RJ, Brazil

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 426卷

关键词：

adsorption of water; dissociation of water; MgO; metal oxide substrates;

D O I：

10.1016/S0166-1280(97)00321-7

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：

Semiempirical PM3 calculations have been performed on large cluster models, (MgO)(16), in order to study the adsorption and dissociation of water on pure, defective(vacancies) and doped (K, Li, Na, Al) MgO (001) surfaces. The geometries of adsorbed and dissociated molecules were optimized in order to analyze total and binding energies, charge transfer processes, preferential sires of interaction, Mulliken atomic populations and charge redistribution, HOMO, orbital and energy gaps. The basic-acidic characteristics of the low coordinated magnesium and oxygen atoms located at corner and edge sites are analyzed and discussed. The theoretical results are confronted with available experimental data. (C) 1998 Elsevier Science B.V.

引用

页码：199 / 205

页数：7

共 38 条

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