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Effects of High and Low Salt Concentration in Electrolytesnat Lithium–Metal Anode Surfaces 高、低盐浓度对锂金属阳极表面电解质的影响

Figshare Pub Date : 2016-12-30 DOI: 10.1021/acs.jpcc.6b10774.s001

Luis E. Camacho-Forero (1471504), Taylor W. Smith (1471507), Perla B. Balbuena (1373295)

{"title":"Effects of High and Low Salt Concentration in Electrolytesnat Lithium–Metal Anode Surfaces","authors":"Luis E. Camacho-Forero (1471504), Taylor W. Smith (1471507), Perla B. Balbuena (1373295)","doi":"10.1021/acs.jpcc.6b10774.s001","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6b10774.s001","url":null,"abstract":"Thenuse of high-concentration salts in electrolyte solutions ofnlithium–sulfur (Li–S) batteries has been shown to benbeneficial for mitigating some effects such as polysulfide shuttlenand dendrite growth at the Li metal anode. Such complex solutionsnhave structural-, dynamical-, and reactivity-associated issues thatnneed to be analyzed for a better understanding of the reasons behindnsuch beneficial effects. A passivation interfacial layer known asnsolid–electrolyte interphase (SEI) is generated during batteryncycling as a result of electron transfer from the metal anode causingnelectrolyte decomposition. Here, using density functional theory andnab initio molecular dynamics simulations, we investigate the saltndecomposition, solvation effects, interactions among intermediatenproducts and other species, and potential components of the SEI layernas a function of chemical nature and concentration of the salt fornlithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium bis(fluorosulfonyl)imiden(LiFSI) at 1 and 4 M concentrations in dimethoxyethane. It is foundnthat LiTFSI undergoes a less complete reduction and facilitates chargentransfer from the anode, whereas LiFSI shows a more complete decompositionnforming LiF as one of the main SEI products. In addition, the specificndecomposition mechanisms of each salt clearly point to the initialnSEI components and the potential main products derived from them.nVery complex networks are found among the salt and solvent moleculesnin their attempt to maximize Li ion solvation that is quantified throughnthe determination of coordination numbers.","PeriodicalId":522873,"journal":{"name":"Figshare","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2016-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147905194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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