We study the adsorption of water on MgO surfaces with the Car-Parrinello method. Our simulation shows that an H₂O molecule in the proximity of a perfect (001) surface is physisorbed. The binding energy is rather small and the molecule desorbs at modest temperatures. We also simulated a stepped surface. On this surface the dissociation of water proceeds very rapidly. Our simulation is the first of this kind and agrees with experimental evidence.
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Langel et al. (1994) studied this question.
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