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

doi:10.1021/acs.langmuir.0c02450

	Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study
	Zhu, Huajian 1,2; Xu, Yinxiang 2; Yan, Yishu 2,3; Xu, Junbo 2; Yang, Chao 2,4
刊名	LANGMUIR
	2020-11-17
卷号	36 期号:45 页码:13613-13620
ISSN号	0743-7463
DOI	10.1021/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.
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关键词	WATER ; DYNAMICS ; METAL ; DEPENDENCE ; TRANSPORT ; MODEL ; LAYER
WOS研究方向	Chemistry ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000592840500025
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
内容类型	期刊论文
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.Nanjing Tech Univ, Coll Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 4.Dalian Natl Lab Clean Energy, Dalian 116023, 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.