WATER CHEMISORPTION AND RECONSTRUCTION OF THE MGO SURFACE

被引：221

作者：

REFSON, K ^{[1
]}

WOGELIUS, RA ^{[1
]}

ERASER, DG ^{[1
]}

PAYNE, MC ^{[1
]}

LEE, MH ^{[1
]}

MILMAN, V ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.52.10823

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab initio total-energy calculations which show that a chemisorption reaction involving a reconstruction to form a (111) hydroxyl surface is strongly preferred with Delta E = -90.2 kJ mol(-1). We conclude that protonation stabilizes the otherwise unstable (111) surface and that this, not the bare (001), is the most stable surface of MgO under ambient conditions.

引用

页码：10823 / 10826

页数：4

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