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.
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