Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models

Kate Wright, Ian H. Hillier, Mark A. Vincent, G. Kresse

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The adsorption and dissociation of molecular water on the defective (001) surface of galena (PbS) have been investigated using both periodic and embedded cluster electronic structure methods. The results show that in the periodic calculations, the energies are particularly sensitive to the thickness of the simulated slab. The predicted activation and reaction energies from the different approaches are in good agreement given the different levels of theory used, and show that water will easily dissociate at a surface step site, with the product structure being the more stable in such an environment.

Original languageEnglish
Pages (from-to)6942-6946
Number of pages5
JournalJournal of Chemical Physics
Volume111
Issue number15
DOIs
Publication statusPublished - 15 Oct 1999
Externally publishedYes

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