Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution

Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation... Atomistic simulation techniques have been employed to model the dissociative adsorption of water at three-, four- and five-coordinated surface sites of CaO and MgO crystals in a series of partial coverages. All sites can be hydroxylated but the lower-coordinated sites are found to be more reactive. The calculated hydration energies agree with experiment where available. Investigating dissolution of cation-oxygen pairs from various surface sites shows the process to be energetically possible on all surfaces but more exothermic at the lower-coordinated sites. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution

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Publisher
Springer Netherlands
Copyright
Copyright © 1999 by Springer
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856799X00301
Publisher site
See Article on Publisher Site

Abstract

Atomistic simulation techniques have been employed to model the dissociative adsorption of water at three-, four- and five-coordinated surface sites of CaO and MgO crystals in a series of partial coverages. All sites can be hydroxylated but the lower-coordinated sites are found to be more reactive. The calculated hydration energies agree with experiment where available. Investigating dissolution of cation-oxygen pairs from various surface sites shows the process to be energetically possible on all surfaces but more exothermic at the lower-coordinated sites.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Apr 15, 2009

References

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