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Theoretical study of the adsorption of acids and bases on TiO2and MgO surfaces

โœ Scribed by A. Markovits; J. Ahdjoudj; C. Minot


Publisher
Italian Physical Society
Year
1997
Tongue
English
Weight
479 KB
Volume
19
Category
Article
ISSN
0392-6737

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Ab initio and semiempirical calculations have been performed on an ## ลฝ . ลฝ . MgO cluster model in order to study the effects of water coverage on pure MgO 100 16 surfaces. The geometries of various adsorbed water molecules have been optimized and the binding energies, charge transfer, and prefer