Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 122, Issue 9, Pages 2600-2609Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b10589
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Funding
- Elements Strategy Initiative for Catalysts AMP
- Batteries (ESICB) project
- Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan
- Core Research for Evolutional Science and Technology (CREST) Program, Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory of the Japan Science and Technology Agency (JST)
- Japan Society for the Promotion of Science (JSPS) [JP26248009]
- MEXT
- Waseda University [2017S-105]
- Grants-in-Aid for Scientific Research [15K13629, 26248009] Funding Source: KAKEN
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Superconcentrated electrolyte solutions are receiving increasing attention as a novel class of liquid electrolyte for secondary batteries because of their unusual and favorable characteristics, which arise from a unique solution structure with a very small number of free solvent molecules. The present theoretical study investigates the concentration dependence of the structural and dynamical properties of these electrolyte solutions for Na-ion batteries using large-scale quantum molecular dynamics simulations. Microscopic analysis of the dynamical properties of Na+ ions reveals that ligand (solvent/anion) exchange reactions, an alternative diffusion pathway for Na+ ions, are responsible for carrier ion diffusion in the superconcentrated conditions.
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