Activation of ultrathin oxide films for chemical reaction by interface defects.
Activation of ultrathin oxide films for chemical reaction by interface defects.
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DOI：
10.1021/ja200854g
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发表时间：
2011-04
影响因子：
15
通讯作者：
Jaehoon Jung;Hyung-Joon Shin;Yousoo Kim;M. Kawai
中科院分区：
文献类型：
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作者：
Jaehoon Jung;Hyung-Joon Shin;Yousoo Kim;M. Kawai
周期性密度泛函理论计算表明，沉积在Ag（100）衬底上的MgO薄膜中，氧化物-金属界面处的缺陷对水的解离有很强的化学反应活性.由于不规则的界面缺陷，在氧化物-金属界面处的电荷密度的积累通过改变氧化物表面处的电荷分布来影响MgO膜的化学反应性。我们的研究结果揭示了埋界面缺陷的重要性，在控制化学反应的氧化物薄膜支持的金属衬底。
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.