Hydration of Mineral Surfaces Probed at the Molecular Level
Hydration of Mineral Surfaces Probed at the Molecular Level
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DOI：
10.1021/la801677y
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发表时间：
2008-12-02
期刊：
影响因子：
3.9
通讯作者：
Fanghaenel, Thomas
中科院分区：
文献类型：
--
作者：
Floersheimer, Mathias;Kruse, Klaus;Fanghaenel, Thomas
利用非线性光学和频谱的界面选择性实验，结合从头算和密度泛函理论计算，确定了刚玉(001)表面的官能团：键倾角不同的双配位羟基。还观察到了官能团与邻近水分子的相互作用。在零电荷点附近的大pH范围内，相互作用不是由静电控制的，而是由氢键控制的。功能基团的倾斜角是关键参数，决定了基团是氢键供体还是受体。
By employing the nonlinear optical, interface selective experiment of sum frequency spectroscopy together with independent ab initio and density functional theory calculations, we determine the functional species of a corundum (001) surface: doubly coordinated OH groups which differ in their bond tilt angles. The interaction of the functional species with the adjacent water molecules is also observed. In a large pH range around the point of zero charge, the interaction is not controlled electrostatically but by hydrogen bonding. The functional species' tilt angles are crucial parameters, determining whether the species act as hydrogen bond donors or acceptors.