文献类型：期刊文献

英文题名：Hydrated cation-π interactions of π-electrons with hydrated Li+, Na+, and K+ cations

作者：Mu, Liuhua[1,2];Yang, Yizhou[3];Liu, Jian[4];Du, Wei[1,2];Chen, Jige[1,5];Shi, Guosheng[6,7];Fang, Haiping[3,5]

机构：[1]Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;[2]Univ Chinese Acad Sci, Beijing 100049, Peoples R China;[3]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Shanghai Tech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China;[5]Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai Synchrotron Radiat Facil, Zhangjiang Lab, Shanghai 201204, Peoples R China;[6]Shanghai Univ, Shanghai Appl Radiat Inst, Shanghai 200444, Peoples R China;[7]Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China

年份：2021

卷号：23

期号：27

起止页码：14662

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20212910662523);WOS:【SCI-EXPANDED(收录号:WOS:000669059100001)】；

基金：We are grateful to Drs Beien Zhu, Dr Yi Gao, Xing Liu, Nan Sheng, Junwei Yang, and Jie Jiang for their helpful discussions. This work was supported by the Fundamental Research Funds for the Central Universities, the National Natural Science Foundation of China (11974366 and U1932123), the Key Research Program of Chinese Academy of Sciences (Grant No. QYZDJ-SSW-SLH053), the National Science Fund for Outstanding Young Scholars (No. 11722548), the Open Project of State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy and the Science and Technology Commission of Shanghai Municipality (No. 19DZ2270200), and the Natural Science Foundation of Shanghai (Grants No. 14ZR1448100 and No. 19ZR1463200).

语种：英文

外文关键词：Molecules - Density functional theory - Graphene - Hydration

摘要：Cation-pi interactions are essential for many chemical, biological, and material processes, and these processes usually involve an aqueous salt solution. However, there is still a lack of a full understanding of the hydrated cation-pi interactions between the hydrated cations and the aromatic ring structures on the molecular level. Here, we report a molecular picture of hydrated cation-pi interactions, by using the calculations of density functional theory (DFT). Specifically, the graphene sheet can distort the hydration shell of the hydrated K+ to interact with K+ directly, which is hereafter called water-cation-pi interactions. In contrast, the hydration shell of the hydrated Li+ is quite stable and the graphene sheet interacts with Li+ indirectly, mediated by water molecules, which we hereafter call the cation-water-pi interactions. The behavior of hydrated cations adsorbed on a graphene surface is mainly attributed to the competition between the cation-pi interactions and hydration effects. These findings provide valuable details of the structures and the adsorption energy of hydrated cations adsorbed onto the graphene surface.