Abstract
Semiempirical PM3 calculations have been performed on large cluster models, (MgO) 16 in order to study the adsorption and dissociation of water on pure, defective(vacancies) and doped (K, Li, Na, Al) MgO (001) surfaces. The geometries of adsorbed and dissociated molecules were optimized in order to analyze total and binding energies, charge transfer processes, preferential sites of interaction, Mulliken atomic populations and charge redistribution, HOMO, orbital and energy gaps. The basic-acidic characteristics of the low coordinated magnesium and oxygen atoms located at corner and edge sites are analyzed and discussed. The theoretical results are confronted with available experimental data.
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