Computer simulation of dissociative adsorption of water on the surfaces of spinel MgAl2O4

C.M. Fang, G. With, de, S.C. Parker

Research output: Contribution to journalArticleAcademicpeer-review

16 Citations (Scopus)

Abstract

Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low-index {100}, {110}, and {111} surfaces of spinel MgAl2O4. The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chem. bonding on the clean and hydrated surfaces are described. The calcns. show that the dissociative adsorption of water on the low-index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calcns. also show that, for the {111} orientation, the surfaces may absorb chem. water mols. up to .apprx.90% coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.
Original languageEnglish
Pages (from-to)1553-1558
JournalJournal of the American Ceramic Society
Volume84
Issue number7
DOIs
Publication statusPublished - 2001

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