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Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study

文献类型：期刊论文

作者Zhu, Huajian3,4; Xu, Yinxiang3; Yan, Yishu1,3; Xu, Junbo3; Yang, Chao2,3
刊名LANGMUIR
出版日期2020-11-17
卷号36期号:45页码:13613-13620
ISSN号0743-7463
DOI10.1021/acs.langmuir.0c02450
英文摘要Hydration plays an important role in the diffusion and sieving of ions within nanochannels. However, it is hard to quantitatively analyze the contribution of hydration to the diffusion rates due to the complex hydrogen-bond and charge interactions between atoms. Here, we quantitatively investigated the interfacial diffusion rates of a single hydrated ion with different number of water molecules on graphene surface through molecular dynamics simulation. The simulation results show the ballistic diffusion mode by analyzing the mean-square displacement, and the diffusion rates change nonmonotonically with the hydration number. The potential energy profiles with the changing position of the hydrated ion on graphene surface were further analyzed, which shows the dominant factor for interfacial diffusion changing from ion-graphene interaction to water-graphene interaction as the number of water molecules increases. Besides, it was found that the surface hydrophilicity weakened the influence of hydration number on the diffusion rates of hydrated ion. Finally, the diffusion properties of different hydrated ions on graphene surface were investigated, and the hydrated Li+, Na+, and K+ containing three, four, and five water molecules, respectively, show the fastest diffusion rate. This work demonstrates the interfacial diffusion behavior and mechanism of hydrated ions at the molecular level, which can provide valuable guidance in nanosensors, seawater desalination, and other hydrated ion-related fields.
WOS关键词WATER ; DYNAMICS ; METAL ; DEPENDENCE ; TRANSPORT ; MODEL ; LAYER
资助项目National Natural Science Foundation of China[21878298] ; National Natural Science Foundation of China[91934301] ; National Natural Science Foundation of China[51808362] ; National Key R&D Program of China[2019YFC1904204] ; Key Research Program of Frontier Sciences of CAS[QYZDJ-SSW-JSC030] ; DNL Cooperation Fund, CAS[DNL201902]
WOS研究方向Chemistry ; Materials Science
语种英语
WOS记录号WOS:000592840500025
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China ; National Key R&D Program of China ; Key Research Program of Frontier Sciences of CAS ; DNL Cooperation Fund, CAS
源URL[http://ir.ipe.ac.cn/handle/122111/43057]  
专题中国科学院过程工程研究所
通讯作者Xu, Junbo; Yang, Chao
作者单位1.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
2.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
4.Nanjing Tech Univ, Coll Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China
推荐引用方式
GB/T 7714		 Zhu, Huajian,Xu, Yinxiang,Yan, Yishu,et al. Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study[J]. LANGMUIR,2020,36(45):13613-13620.
APA Zhu, Huajian,Xu, Yinxiang,Yan, Yishu,Xu, Junbo,&Yang, Chao.(2020).Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study.LANGMUIR,36(45),13613-13620.
MLA Zhu, Huajian,et al."Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study".LANGMUIR 36.45(2020):13613-13620.

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来源：过程工程研究所

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