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A PM3 theoretical study of the adsorption and dissociation of water on MgO surfaces

โœ Scribed by A.L. Almeida; J.B.L. Martins; C.A. Taft; E. Longo; J. Andres; S.K. Lie

Book ID
114142776
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
623 KB
Volume
426
Category
Article
ISSN
0166-1280

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Theoretical study of water coverage on M
Theoretical study of water coverage on MgO surfaces
โœ A. L. Almeida; J. B. L. Martins; C. A. Taft; E. Longo; W. A. Lester Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 386 KB ๐Ÿ‘ 2 views

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