Adsorption of H2O on metal oxides:: A periodic ab-initio investigation

被引：30

作者：

Ahdjoudj, J ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, Chim Theor Lab, CNRS, UPR 9070, F-75252 Paris 05, France

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

关键词：

adsorption; hard and soft acid and base (HSAB); metal oxide; periodic Hartree-Fock calculations;

D O I：

10.1016/S0039-6028(97)00933-3

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 present ab-initio periodic Hartree-Fock calculations of water molecules on TiO2 and MgO. On MgO, H2O does not dissociate and is adsorbed parallel to the surface. The main interaction concerns the Mg from the surface and the p pair of the water. At saturation, adsorbate-adsorbate interactions favor the formation of an ice monolayer. On TiO2 the water molecule is strongly adsorbed, dissociating to generate surface hydroxyl groups. The reactivities of the two surfaces are compared and explained in terms of hard and soft acid and base theory. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：104 / 109

页数：6

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