A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate

被引:82
作者
Takenaka, Norio [1 ,2 ]
Sakai, Hirofumi [1 ]
Suzuki, Yuichi [1 ]
Uppula, Purushotham [1 ,3 ]
Nagaoka, Masataka [1 ,2 ,3 ]
机构
[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan
[2] Kyoto Univ, ESICB, Kyodai Katsura, Nishikyo Ku, Kyoto 6158520, Japan
[3] Japan Sci & Technol Agcy, Core Res Evolut Sci & Technol, Kawaguchi, Saitama 3320012, Japan
基金
日本科学技术振兴机构;
关键词
UNDERSTAND SURFACE-CHEMISTRY; MC/MD REACTION METHOD; REDUCTION-MECHANISMS; VINYLENE CARBONATE; ETHYLENE CARBONATE; FORCE-FIELD; ANODES; DECOMPOSITION; FEC; PERFORMANCE;
D O I
10.1021/acs.jpcc.5b04206
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Sodium (Na)-ion batteries (NIB) have recently attracted special attention as a substitute for Li-ion batteries due to the increase in the cost of Li. The performance of NIB with liquid electrolytes, for example, propylene carbonate (PC), is strongly dependent on a stable solid electrolyte interphase (SET) film on the anode surface. According to a recent experiment, fluoroethylene carbonate (FEC) can be an efficient electrolyte additive to improve the SET film formation in NIB. However, the molecular mechanism of such additive effect remains unknown. To investigate this mechanism, atomistic reaction simulations in PC-based electrolyte with and without FEC additives were performed using the hybrid Monte Carlo/molecular dynamics reaction method and successfully reproduced experimental observations such as the smaller irreversible capacity and the smoother SEI film in FEC-added electrolyte. Further, this study showed for the first time that intact FEC molecules can improve SET film formation so as to enhance the network formation of organic species owing to the large electronegativity of their fluorine atoms. This new microscopic insight may provide an important guiding principle for use in designing the most suitable electrolytes for developing high-performance NIB.
引用
收藏
页码:18046 / 18055
页数:10
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