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  • Effect of Solvents on the Behavior of Lithium and Superoxide Ions in Lithium-Oxygen Battery Electrolytes

    溶剂对锂氧电池电解液中锂和超氧化物离子行为的影响

    0 约7页 pdf
    标签: ion pairs lithium&ndash air batteries molecular dynamics solvation shell

    出版日期:2018

    作者单位:VladimirS.Smirnov,JointInstituteforHighTemperaturesofthe,RussianAcademyofSciences,Moscow,RussiaMoscowInstituteofPhysicsandTechnology,Dolgoprudny,MoscowRegion,RussiaDr.SergeyA.KislenkoE-mailaddress:kislenko@ihed.ras.ruORCID:orcid.org/0000-0003-3579-5221JointInstituteforHighTemperaturesofthe,RussianAcademyofSciences,Moscow,RussiaMoscowInstituteofPhysicsandTechnology,Dolgoprudny,MoscowRegion,Russia
    杂志名称:ChemPhysChem
    卷号:19
    期数:1
    刊号:1439-7641
    出版日期:2018

    简介:Themolecularlifeofintermediates,namely,O2−andLi+,producedduringthedischargeofaproticLi–O2batterieswasinvestigatedbymoleculardynamicssimulation.ThisworkisofpotentialinterestinthedevelopmentofnewelectrolytesforLi–airbatteries.WepresenttheresultsonthestructureandstabilityoftheLi+andO2−solvationshellsandthethermodynamicsandkineticsoftheion-associationreactioninsolventssuchasdimethylsulfoxide(DMSO),dimethoxyethane(DME),andacetonitrile(ACN).TheresidencetimeofsolventmoleculesintheLi+solvationshellincreaseswiththesolventdonornumberandis100timeslargerinDMSOthaninACN.InDMSOandDME,theLi+iondiffuseswithitssolvationshellasawhole.Onthecontrary,inACNitdiffusesasa“bare”ionbecauseofweaksolvation.TherateconstantfortheassociationofthelithiumionwiththesuperoxideanioninDMSOistwoordersofmagnitudeslowerthanthatinACNduetofactthatthefree-energybarrieris2.5?timeslargerinDMSOthaninACN.Inaddition,weshowthatdespitethestrongdependenceoftheLi+shellstabilityondonornumber,therateofassociationdoesnotnecessarilycorrelatewiththissolventproperty.

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