TY - JOUR
T1 - Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
AU - Okoshi, Masaki
AU - Chou, Chien Pin
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS) and the Institute for Solid State Physics (ISSP), the University of Tokyo. This study was supported in part by the “Elements Strategy Initiative for Catalysts & Batteries (ESICB)” project supported by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, by the 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), by a Grant-in-Aid for Scientific Research (A) “KAKENHI Grant Number JP26248009” from the Japan Society for the Promotion of Science (JSPS), by MEXT as “Priority Issue 5 on Post-K computer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/ storage, and use), and by Waseda University Grant for Special Research Projects (Project number: 2017S-105).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/3/8
Y1 - 2018/3/8
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpcb.7b10589
DO - 10.1021/acs.jpcb.7b10589
M3 - Article
C2 - 29433319
AN - SCOPUS:85043713578
VL - 122
SP - 2600
EP - 2609
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1089-5647
IS - 9
ER -