First-principles study on the adsorption structure of water molecules on a pyrite (100) surface
First-principles study on the adsorption structure of water molecules on a pyrite (100) surface
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黄铁矿（100）表面水分子吸附结构的第一性原理研究
DOI：
10.37190/ppmp/133010
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发表时间：
2021-02
影响因子：
1.5
通讯作者：
Duan Kang
中科院分区：
文献类型：
--
作者：
Yingchao Liu;Jianhua Chen;Yuqiong Li;Junjie Zhang;Duan Kang
用密度泛函理论(DFT)方法模拟了水分子在黄铁矿(100)表面单分子层不同覆盖度下的吸附水化结构。结果表明，除单层覆盖度为12/12(即全覆盖)外，Fe-O相互作用随水覆盖度的增加而减弱，单分子吸附能随水覆盖度的增加而降低。在最近的表层形成了H-S氢键和H-O氢键。当大量水分子吸附到表面时，被吸附的水分子可分为三层：离表面最近的层、离表面第二近的层和离表面最远的层。前两层的厚度约为5.5？三层的水密度分别为1.12g/cm~3、1.08g/cm~3和0.95g/cm~3，表明黄铁矿表面与水分子之间存在较强的相互作用，表面结构对水吸附的影响可达10o以上。动力学模拟表明，靠近矿物表面的水分子排列有序，而远离矿物表面的水分子排列无序。
The hydration structure of water molecule adsorption at different coverages of a monolayer on a pyrite (100) surface were simulated using the density functional theory (DFT) method. The results demonstrate that the Fe-O interaction weakens and the adsorption energy per water molecule decreases with increasing water coverage, except at a monolayer coverage of 12/12 (i.e., full coverage). H-S and H-O hydrogen bonds were formed on the nearest surface layer. When large amounts of water molecules adsorb onto the surface, the adsorbed water molecules can be divided into three layers: the layer nearest to the surface, the second nearest to the surface, and the layer farthest from the surface. The thickness of the former two layers is approximately 5.5 Å. The three layers have water densities of 1.12 g/cm3, 1.08 g/cm3, and 0.95 g/cm3, respectively, suggesting that there is a strong interaction between the pyrite surface and water molecules and the influence of surface structure on water adsorption reaches a distance of more than 10 Å. Dynamics simulations suggest that the water molecules close to the mineral surfaces are in an orderly arrangement while those far from the surface are disordered.
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氧和水分子与黄铁矿表面的相互作用：新的见解
影响因子：
3.9
作者：
Li Yuqiong;Chen Jianhua
通讯作者：
Chen Jianhua
DOI：
10.1021/jz300996c
发表时间：
2012-08
期刊：
The journal of physical chemistry letters
影响因子：
--
作者：
P. Sit;M. Cohen;A. Selloni
通讯作者：
P. Sit;M. Cohen;A. Selloni
DOI：
10.1107/s0108767310097874
发表时间：
2010-08
期刊：
Acta Crystallographica Section A
影响因子：
--
作者：
S. Meis;Uta Magdans
通讯作者：
S. Meis;Uta Magdans
蒙脱石吸附苯的分子动力学模拟研究：水化状态的影响
DOI：
10.1016/j.colsurfa.2013.05.056
发表时间：
2013-10-05
影响因子：
5.2
作者：
Liu, Xingwang;Zhu, Runliang;Liu, Yun
通讯作者：
Liu, Yun
影响因子：
3.7
作者：
MONKHORST, HJ;PACK, JD
通讯作者：
PACK, JD