DFT study of Cl/MgO(100), influence of the stoichiometry

被引：14

作者：

Ménétrey, M ^{[1
]}

Markovits, A ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, Chim Theor Lab, F-75252 Paris 05, France

来源：

SURFACE SCIENCE | 2004年 / 566卷

关键词：

chlorine; magnesium oxides; chemisorption; density functional calculations;

D O I：

10.1016/j.susc.2004.06.001

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：

We have performed DFT-GGA periodic calculations for Cl/MgO(100). Chlorine is an example of electron-acceptor radical adsorbate. The adsorption on a perfect stoichiometric surface (one atom per unit cell) takes place at the O site. it is weak and explained by a three-electron interaction, preserving the radical character. The adsorption on the oxygen-defective surface is much stronger, Cl being bound as Cl- to the Mg2+ ions in the vacancy or at the surface. This occurs through a redox process (electron transfer from the reduced cations of the lattice to the Cl atoms). The ratio of two chlorine atoms per O vacancy is optimal and restores the energy gap of the perfect metal oxide. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：693 / 697

页数：5

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