Adsorption of water on the MgO(001) surface

被引：30

作者：

Engkvist, O ^{[1
]}

Stone, AJ ^{[1
]}

机构：

[1] Univ Cambridge, Chem Lab, Cambridge CB2 1EW, England

来源：

SURFACE SCIENCE | 1999年 / 437卷 / 1-2期

关键词：

ab initio quantum chemical methods and applications; construction and use of effective interatomic interactions; low index crystal surfaces; magnesium oxide; physical adsorption; semi-empirical models and model calculations; solid-gas interfaces; water;

D O I：

10.1016/S0039-6028(99)00730-X

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：

Physisorption of water on the MgO(001) surface has been investigated. New potentials between water and Mg2+ and between water and O2- have been constructed using intermolecular perturbation theory. The new potentials give an interaction energy of -65.4 kJ mol(-1) for isolated molecules on the surface, corresponding to a desorption enthalpy of 55 kJ mol(-1) at 220 K, in good agreement with an experimental estimate. Several different minimum-energy monolayer structures were investigated at a coverage of one water molecule per MgO unit. It was found that a pg(2 x 1) structure had a slightly lower equilibrium energy than the pg(3 x 2) structure found experimentally at about 200 K. It is suggested that differences in vibrational energy could account in part for the discrepancy between theory and experiment. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：239 / 248

页数：10

共 33 条

[11] ADSORPTION OF WATER-VAPOR ON THE MGO(100) SINGLE-CRYSTAL SURFACE [J].