Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 133, Issue 16, Pages 6142-6145Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja200854g
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Funding
- Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan
- (Chemistry Innovation through Cooperation of Science and Engineering), MEXT, Japan
- Grants-in-Aid for Scientific Research [21225001] Funding Source: KAKEN
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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.
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