DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity

In many applications, metallic copper can be covered by an ultrathin native or a passive oxide film depending on the redox conditions of the interface formed with the environment, which governs its surface properties. In the present work, we constructed and optimized through quantum chemical density...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2020-08, Vol.124 (31), p.17048-17057
Main Authors: Chiter, Fatah, Costa, Dominique, Maurice, Vincent, Marcus, Philippe
Format: Article
Language:English
Subjects:
adsorption
C: Surfaces, Interfaces, Porous Materials, and Catalysis
Chemical Sciences
Condensed Matter
copper
cupric oxide
density functional theory
hydroxylation
Material chemistry
Materials Science
oxygen
Physics
quantum mechanics
stoichiometry
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