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Quantum chemical study of the adsorption of water on zinc oxide surface

โœ Scribed by Joao Batista L. Martins; Elson Longo; Jose Glauco R. Tostes; C.A. Taft; J. Andres


Book ID
113258545
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
475 KB
Volume
303
Category
Article
ISSN
0166-1280

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A quantum-chemical study based on a supermolecularapproach and using a modified MIND0/3 method was applied to study the interactions of methane (a) with a ZnO surface containing structural defects i.e., low-coordinated ZnG and 0:; ions and (b) with dioxygen preadsorbed on various oxygen vacancies of