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Issue 12, 1996
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Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide

Abstract

Physisorption of water molecules on three-, four- and five-coordinated surface sites of MgO, modelled by the {100}, {310} and facetted {111} surfaces, has been studied using atomistic simulation techniques. It was found that physisorption is energetically favourable on all three different surface sites, but that it is most advantageous on the lower-coordinated sites, in agreement with experiment. However, it was found that coordination of the physisorbed water molecule to hydroxylated species stabilises physisorption of the five-coordinated surface sites. Intermolecular interactions between the physisorbed water molecules stabilise or destabilise the adsorbed layer, depending on geometry, but this effect is outweighed by the formation of a strong electrostatic interaction between the surface Mg ion and water oxygen ion.

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Article type: Paper
DOI: 10.1039/FT9969202081
Citation: J. Chem. Soc., Faraday Trans., 1996,92, 2081-2091
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    Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide

    N. H. de Leeuw, G. W. Watson and S. C. Parker, J. Chem. Soc., Faraday Trans., 1996, 92, 2081
    DOI: 10.1039/FT9969202081

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