Water adsorption behaviors of high index polar surfaces in ZnO
Water adsorption behaviors of high index polar surfaces in ZnO
复制标题
ZnO高指数极性表面的水吸附行为
DOI：
10.1016/j.apsusc.2019.143898
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发表时间：
2019-12
影响因子：
6.7
通讯作者：
Wu Yelong
中科院分区：
文献类型：
--
作者：
Ma Chao;Jin Wentao;Ma Xiaoman;Han Han;Yu Jinying;Wu Yelong
采用密度泛函理论研究了水在ZnO高指数极性表面的吸附结构和吸附机理。发现与非极性的10 1 <$0和（0001）表面相比，高折射率极性表面表现出更高的吸附水分子的能力。解离吸附构型在能量上比分子吸附构型更有利，即吸附的水分子在高指数极性表面上会分解成羟基和H原子。结构计算和电子性质表明，电子计数规则在确定能量有利的配置中起着重要的作用。这些详细而系统的工作不仅提高了我们对水在高折射率极性表面上吸附的理解，而且最终可能有助于高折射率极性表面涂覆的纳米结构的应用。
The density functional theory method study is performed to investigate the adsorption structures and mechanisms of water adsorption on ZnO high index polar surfaces. It is found that compared to the nonpolar 10 1¯ 0 and (0001) surfaces, high index polar surfaces present higher ability to adsorb water molecules. The dissociative adsorption configurations are energetically more favorable than the molecular adsorption ones, ie, the adsorbed water molecule would like to decompose into a hydroxyl group and a H atom on high index polar surfaces. The structural calculations and electronic properties suggest that the electron counting rule plays an important role in determining the energetically favorable configurations. This detailed and systematic work not only improves our understanding of the water adsorption on high index polar surfaces, but also it may ultimately aid the applications of nanostructures coated by high index polar surfaces.
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