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首页> 美国卫生研究院文献>ACS Omega >Density Functional Theory Study of Water Molecule Adsorption on theα-Quartz (001) Surface with and without the Presenceof Na+ Mg2+ and Ca2+
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Density Functional Theory Study of Water Molecule Adsorption on theα-Quartz (001) Surface with and without the Presenceof Na+ Mg2+ and Ca2+

机译：分子筛上水分子吸附的密度泛函理论研究有和没有存在的α-石英（001）表面Na +Mg2 +和Ca2 +的含量

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摘要

Adsorption of the single water molecule on the α-quartz (001) surface with and without the presence of Na+, Mg2+ and Ca2+ was analyzed utilizing the density functional theory method. Our results demonstrate that the optimal adsorption configuration of the single water molecule on the α-quartz (001) surface lies in the bridge being configured with two formed hydrogen bonds. These were Os–Hw and Hs–Ow (s and w represent, respectively, surface and water molecules), while the main hydrogen bond is Hw–Os. Furthermore, the corresponding adsorption energy was ∼−72.60 kJ/mol. In this study, the presence of metal ions helped to deflect the spatial position of the water molecule, and the distance between Ow and Hs was altered significantly. Furthermore, the charge transfer between the interacting atoms increased in the presence of metal ions, wherein the effects of Ca2+ and Na+ proved to be significant compared to Mg2+. Finally, it emerged that metal ions interacted with the water molecule and were subsequently adsorbed on the α-quartz (001) surface. This occurred due tothe electrostatic attraction, consequently impacting the hydrationcharacteristics of the quartz surface.
机译：有和没有Na + ，Mg 2 + 和Ca 2 + 2 + 和Na + 的作用明显。 > 2 + 。最终，发现金属离子与水分子相互作用，随后被吸附在α-石英（001）表面上。这是由于静电吸引，因此影响水合作用石英表面的特性。

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