文献类型：期刊文献

英文题名：Dipole orientation variation of hydration shell around alkali metal cation on hexagonal boron nitride sheet

作者：Yang, Junwei[1,3];Chen, Jige[2,3];Fang, Haiping[4]

机构：[1]Shanghai Dianji Univ, Sch Arts & Sci, Shanghai, Peoples R China;[2]Chinese Acad Sci, Shanghai Adv Res Inst, Zhangjiang Lab, Shanghai Synchrotron Radiat Facil, Shanghai 201210, Peoples R China;[3]Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;[4]East China Univ Sci & Technol, Dept Phys, Shanghai, Peoples R China

年份：2021

卷号：119

期号：11

外文期刊名：MOLECULAR PHYSICS

收录：;EI(收录号：20211910313325);WOS:【SCI-EXPANDED(收录号:WOS:000646115100001)】；

基金：National Natural Science Foundation of China [grant number 11974366; 11405245]; Shanghai Natural Science Foundation [grant number 14ZR1448100; 19ZR1463200]; Academic Discipline Project of Shanghai Dianji University [grant number 16JCXK02].

语种：英文

外文关键词：Dipole orientation; hydration shell; cation; hexagonal boron nitride sheet

摘要：Orientation arrangement of hydration shells for hydrated cation plays an important role in solid-liquid interfaces. However, there is still poor understanding about the structure of the hydration shells formed at the solid-liquid interface. In this paper, we study the structures and interaction of typical hydrated alkali metal cation (Li+, Na+ and K+) on the flat polar material surface of the hexagonal boron nitride (h-BN) sheet by increasing the number of water molecules from n = 1 to n = 9 through the artificial bee colony (ABC) algorithm and density functional theory calculations. The hydration shell around alkali metal cation could be divided into two groups, one is Li+-(H2O)(n) and Na+-(H2O)(n) and the other is K+-(H2O)(n). The orientation of hydration shell for K+-(H2O)(n) complexes exhibits stronger anisotropy behaviour than both Li+-(H2O)(n) and Na+-(H2O)(n) complexes on the h-BN sheet. It is found that the stronger orientation anisotropy of K+-(H2O)(n) originates from the weak cation-hydration energy and its weak influence upon the pi-K+ interaction. Our findings provide valuable insights into the microscopic details of the structures and adsorption of hydrated cation on the h-BN sheet.