Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study

被引：9

作者：

Bryce, RA ^{[1
]}

Vincent, MA ^{[1
]}

Hillier, IH ^{[1
]}

Hall, RJ ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 500卷

基金：

英国工程与自然科学研究理事会;

关键词：

chemisorption; solvation; surface reactivity; reaction field; surface defect;

D O I：

10.1016/S0166-1280(00)00430-9

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 explored the adsorption and reactivity of molecular water on the surface of PbS (galena) and its interface with aqueous solution, employing the recently proposed CECILIA method [E.V. Stefanovich, T.N. Truong, J. Chem. Phys. 106 (1997) 7700]. Using an embedded cluster model of the solid and including the effects of bulk water via a reaction field, our results suggest that physisorption occurs at the perfect (001) surface, with a barrier to molecular adsorption at around 5 Angstrom above the surface. At a step defect, chemisorption of the water is found. The barrier to dissociation is increased upon inclusion of the effect of aqueous solution. Reasons for these findings are discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：169 / 180

页数：12

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