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dc.contributor.authorZhou, G.
dc.contributor.authorZhao, Shiyong
dc.contributor.authorWang, T.
dc.contributor.authorYang, S.Z.
dc.contributor.authorJohannessen, B.
dc.contributor.authorChen, H.
dc.contributor.authorLiu, C.
dc.contributor.authorYe, Y.
dc.contributor.authorWu, Y.
dc.contributor.authorPeng, Y.
dc.contributor.authorLiu, C.
dc.contributor.authorJiang, San Ping
dc.contributor.authorZhang, Q.
dc.contributor.authorCui, Y.
dc.date.accessioned2023-03-15T06:58:43Z
dc.date.available2023-03-15T06:58:43Z
dc.date.issued2020
dc.identifier.citationZhou, G. and Zhao, S. and Wang, T. and Yang, S.Z. and Johannessen, B. and Chen, H. and Liu, C. et al. 2020. Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries. Nano Letters. 20 (2): pp. 1252-1261.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/90996
dc.identifier.doi10.1021/acs.nanolett.9b04719
dc.description.abstract

Lithium-sulfur (Li-S) batteries are promising next-generation energy storage technologies due to their high theoretical energy density, environmental friendliness, and low cost. However, low conductivity of sulfur species, dissolution of polysulfides, poor conversion from sulfur reduction, and lithium sulfide (Li2S) oxidation reactions during discharge-charge processes hinder their practical applications. Herein, under the guidance of density functional theory calculations, we have successfully synthesized large-scale single atom vanadium catalysts seeded on graphene to achieve high sulfur content (80 wt % sulfur), fast kinetic (a capacity of 645 mAh g-1 at 3 C rate), and long-life Li-S batteries. Both forward (sulfur reduction) and reverse reactions (Li2S oxidation) are significantly improved by the single atom catalysts. This finding is confirmed by experimental results and consistent with theoretical calculations. The ability of single metal atoms to effectively trap the dissolved lithium polysulfides (LiPSs) and catalytically convert the LiPSs/Li2S during cycling significantly improved sulfur utilization, rate capability, and cycling life. Our work demonstrates an efficient design pathway for single atom catalysts and provides solutions for the development of high energy/power density Li-S batteries.

dc.languageEnglish
dc.publisherAMER CHEMICAL SOC
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP150102044
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP180100568
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP180100731
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectTechnology
dc.subjectChemistry, Multidisciplinary
dc.subjectChemistry, Physical
dc.subjectNanoscience & Nanotechnology
dc.subjectMaterials Science, Multidisciplinary
dc.subjectPhysics, Applied
dc.subjectPhysics, Condensed Matter
dc.subjectChemistry
dc.subjectScience & Technology - Other Topics
dc.subjectMaterials Science
dc.subjectPhysics
dc.subjectSingle-atom catalysts
dc.subjectlithium-sulfur batteries
dc.subjectcatalytic conversion
dc.subjectgraphene
dc.subjectdensity functional theory simulation
dc.subjectLITHIUM
dc.subjectPOLYSULFIDES
dc.subjectOXIDATION
dc.subjectHOSTS
dc.subjectSingle-atom catalysts
dc.subjectcatalytic conversion
dc.subjectdensity functional theory simulation
dc.subjectgraphene
dc.subjectlithium−sulfur batteries
dc.titleTheoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries
dc.typeJournal Article
dcterms.source.volume20
dcterms.source.number2
dcterms.source.startPage1252
dcterms.source.endPage1261
dcterms.source.issn1530-6984
dcterms.source.titleNano Letters
dc.date.updated2023-03-15T06:58:43Z
curtin.note

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Nano Letters, copyright © American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.nanolett.9b04719.

curtin.departmentWASM: Minerals, Energy and Chemical Engineering
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidJiang, San Ping [0000-0002-7042-2976]
curtin.contributor.researcheridJiang, San Ping [M-6967-2017]
dcterms.source.eissn1530-6992
curtin.contributor.scopusauthoridJiang, San Ping [56404881300] [57193804079] [7404452780]
curtin.repositoryagreementV3


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