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Computer Simulation of Dissociative Adsorption of Water On Cao aNd Mgo sUrfaces and the Relation To Dissolution

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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.

Affiliations: 1: School of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK


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