Abstract
In conclusion, let us note the principal results of the calculation. 1. On a clean Ni(100) surface, only molecular adsorption of water is realized. Partial dissociation of H2O is thermodynamically allowed process; however, dissociation of water is impossible because of kinetic limitations. 2. Modification of the nickel surface by oxygen stabilizes the donor-acceptor pair (H2O/O) on the surface and removes the kinetic limitation in decomposition of water, through a substantial reduction of the activation energy of dissociation. 3. The promoting role of oxygen is manifested in an increase in the nonuniformity of electron density on the nickel surface in the vicinity of the [Ni]−OH2 bond, which makes it possible to open up a new channel of the reaction in which a high degree of energy compensation in the water dissociation reaction is possible.
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