Abstract
Chemisorption of hydrogen at half and full monolayer coverage on the nonpolar ZnO (101̄0) surface has been studied by means of the ab initio Hartree–Fock method in the two-dimensionally periodic slab model. Both surface and hydrogen geometry were optimized for hydrogen bound at surface zinc and oxygen atoms. We find adsorption energies to be substantial for heterolytic dissociation of hydrogen molecules. ZnO surface derelaxation plays an important role in the chemistry of the adsorption process. A posteriori correlation corrections to the total energies have been calculated, and the dependence of adsorption properties on surface coverage is discussed.
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