Department of Advanced Materials Science, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561, Japan.
J Am Chem Soc. 2011 Apr 27;133(16):6142-5. doi: 10.1021/ja200854g. Epub 2011 Apr 4.
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.
周期性密度泛函理论计算表明，在沉积在 Ag(100) 衬底上的超薄 MgO 薄膜上，位于氧化物-金属界面处的缺陷会强烈增强水分解的化学反应活性。由于不规则的界面缺陷，在氧化物-金属界面处堆积的电荷密度会通过改变氧化物表面的电荷分布来影响 MgO 薄膜的化学反应活性。我们的研究结果揭示了在金属衬底支撑的超薄氧化物薄膜上，埋藏的界面缺陷在控制化学反应方面的重要性。
