| Modern battery electrolytes: Ion-ion interactions in Li(+)/Na(+) conductors from DFT calculations. | |
MedLine Citation:
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PMID: 22751486 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Sodium-ion batteries, the sodium counterpart of the ubiquitous lithium-ion batteries, are currently being developed as a complementary technology to assure resource availability. As battery electrolytes tend to be one of the more limiting parts of any battery for both performance and life-length, chemical and physical data on sodium-ion battery electrolytes are important for rational development. Here the cation-anion interaction, a key property of any salt used in an electrolyte, of a number of salts is probed using numerous DFT methods via the ion-pair dissociation reaction: AlkAn ⇌ Alk(+) + An(-), where An(-) is any anion and Alk(+) is Na(+) or Li(+), the latter used here for a straight-forward literature and methodology comparison. Furthermore, the applicability of different DFT functionals for these types of calculations is benchmarked vs. a robust higher accuracy method (G4MP2). |
Authors:
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Erlendur Jónsson; Patrik Johansson |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-7-3 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: - ISSN: 1463-9084 ISO Abbreviation: - Publication Date: 2012 Jul |
Date Detail:
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Created Date: 2012-7-3 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. erlendur@chalmers.se. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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