title: Activation of ultrathin oxide films for chemical reaction by interface defects.
abstract: 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.
authors.affiliation: Department of Advanced Materials Science, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561, Japan.
authors.forename: Jaehoon
authors.initials: J
authors.lastname: Jung
authors.forename: Hyung-Joon
authors.initials: HJ
authors.lastname: Shin
authors.forename: Yousoo
authors.initials: Y
authors.lastname: Kim
authors.forename: Maki
authors.initials: M
authors.lastname: Kawai