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dc.contributor.authorBo, Zheng
dc.contributor.authorLi, Changwen
dc.contributor.authorYang, Huachao
dc.contributor.authorOstrikov, Kostya
dc.contributor.authorYan, Jianhua
dc.contributor.authorCen, Kefa
dc.date.accessioned2019-10-14T03:38:21Z
dc.date.available2019-10-14T03:38:21Z
dc.date.issued2018
dc.identifier.issn2311-6706
dc.identifier.doi10.1007/s40820-018-0188-2
dc.identifier.urihttp://hdl.handle.net/10072/388366
dc.description.abstractElectric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.[Figure not available: see fulltext.].
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherSpringer Berlin Heidelberg
dc.relation.ispartofpagefrom33:1
dc.relation.ispartofpageto33:23
dc.relation.ispartofissue2
dc.relation.ispartofjournalNano-Micro Letters
dc.relation.ispartofvolume10
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsNanoscience & Nanotechnology
dc.subject.keywordsMaterials Science, Multidisciplinary
dc.titleDesign of Supercapacitor Electrodes Using Molecular Dynamics Simulations
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationBo, Z; Li, C; Yang, H; Ostrikov, K; Yan, J; Cen, K, Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations, Nano-Micro Letters, 2018, 10 (2), pp.33:1-33:23
dcterms.dateAccepted2017-12-21
dcterms.licensehttp://creativecommons.org/licenses/by/4.0/
dc.date.updated2019-10-14T03:34:45Z
dc.description.versionVersion of Record (VoR)
gro.rights.copyright© The Author(s) 2018. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
gro.hasfulltextFull Text
gro.griffith.authorOstrikov, Kostya (Ken)


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