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Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing
Wang, Meichen1,2; Wang, Yanlei2; Li, Minjie3; Wang, Sufan1; He, Hongyan2
2021-01-18
Source PublicationJOURNAL OF MOLECULAR MODELING
ISSN1610-2940
Volume27Issue:2Pages:10
AbstractUnderstanding the structure and properties at the electrolyte-electrode interface is vital for the rational design of the supercapacitors or other electrochemical devices. In this work, we explored the influence of interlayer spacing of the MoS2 electrode on the interfacial structure and electrical properties of sodium-ionic liquids (ILs) electrolytes via performing the all-atom molecular dynamics simulations. From the number density, charge density, and electrical potential distribution near the surface, the Mo- and S-terminal edges possess positive and negative features when the interlayer spacing is less than 8.5 angstrom. Meanwhile, the strength of the first density layer of ILs increases with the increase of the interlayer spacing of MoS2 for both Mo- and S- terminal surfaces in the neutral or charging state. Furthermore, the coordination number of sodium ion at the electrode surface was analyzed, and it was shown that the S-terminal surface has a larger coordination number than that on the Mo-terminal surface. Interestingly, the coordination number of MoS2 with the interlayer spacing of 8.0 angstrom is the lowest in the ranges of 6.5 similar to 8.5 angstrom. The electrolyte's charge screening factor also reflects the opposite electrical state of Mo- and S-terminal surfaces and weakens with increasing the interlayer spacing and surface charge density. The obtained understanding of ILs at electrode interfaces with different layer spacings in this work will provide insight into the molecular mechanisms of ILs-based sodium supercapacitors or other electrochemical devices in critical chemical engineering processes.
KeywordIonic liquids Molecular dynamics simulations Electrode-liquid interfaces Supercapacitor
DOI10.1007/s00894-020-04644-6
Language英语
Funding ProjectNational Natural Science Foundation of China[21922813] ; National Natural Science Foundation of China[22078322] ; National Natural Science Foundation of China[21808220] ; National Natural Science Foundation of China[21878302] ; National Natural Science Foundation of China[21776278]
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
Funding OrganizationNational Natural Science Foundation of China
WOS IDWOS:000612029600001
PublisherSPRINGER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43255
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Sufan; He, Hongyan
Affiliation1.Anhui Normal Univ, Coll Chem & Mat Sci, Key Lab Funct Mol Solids, Minist Educ,Anhui Lab Mol Based Mat, Wuhu 241000, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, CAS Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
3.China Jiliang Univ, Coll Qual & Safety Engn, Xueyuan St 258,Xiasha Univ Pk, Hangzhou 310018, Zhejiang, Peoples R China
Recommended Citation
GB/T 7714
Wang, Meichen,Wang, Yanlei,Li, Minjie,et al. Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing[J]. JOURNAL OF MOLECULAR MODELING,2021,27(2):10.
APA Wang, Meichen,Wang, Yanlei,Li, Minjie,Wang, Sufan,&He, Hongyan.(2021).Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing.JOURNAL OF MOLECULAR MODELING,27(2),10.
MLA Wang, Meichen,et al."Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing".JOURNAL OF MOLECULAR MODELING 27.2(2021):10.
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