Activation of Ultrathin Oxide Films for Chemical Reaction by Interface Defects

Periodic density functional theory calculations revealed strong enhancement of chemical reactivity by defects located at the oxide−metal interface for water dissociation on ultrathin MgO films deposited on Ag(100) substrate. Accumulation of charge density at the oxide−metal interface due to irregula...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2011-04, Vol.133 (16), p.6142-6145
Main Authors: Jung, Jaehoon, Shin, Hyung-Joon, Kim, Yousoo, Kawai, Maki
Format: Article
Language:English
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Summary:Periodic density functional theory calculations revealed strong enhancement of chemical reactivity by defects located at the oxide−metal interface for water dissociation on ultrathin MgO films deposited on Ag(100) substrate. Accumulation of charge density at the oxide−metal interface due to irregular interface defects influences the chemical reactivity of MgO films by changing the charge distribution at the oxide surface. Our results reveal the importance of buried interface defects in controlling chemical reactions on an ultrathin oxide film supported by a metal substrate.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja200854g