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Uranyl interaction with the hydrated (1 1 1) nickel face: A periodic density functional theory investigation

✍ Scribed by M. Levesque; J. Roques; C. Domain; H. Perron; E. Veilly; E. Simoni; H. Catalette


Book ID
108280693
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
771 KB
Volume
602
Category
Article
ISSN
0039-6028

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Density functional theory calculations within the generalized gradient approximation have been performed for the interaction of oxygen with reduced M/SnO 2 (1 1 0) (M ΒΌ Pd, Pt) surfaces. There are larger dissociation barriers of sideon type chemisorbed O 2 molecules assigned as a superoxo (O Γ€ 2 )