多尺度模拟研究溶质调控下电解液在锂金属电极上的分解机理
Multi-Scale Simulation Revealing the Decomposition Mechanism of Electrolyte on Lithium Metal Electrode
多尺度模拟研究溶质调控下电解液在锂金属电极上的分解机理 |
| 张滟滟, 刘越, 陆一鸣, 于沛平, 杜文轩, 麻冰云, 谢淼, 杨昊, 程涛 |
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Multi-Scale Simulation Revealing the Decomposition Mechanism of Electrolyte on Lithium Metal Electrode |
| Yan-Yan Zhang, Yue Liu, Yi-Ming Lu, Pei-Ping Yu, Wen-Xuan Du, Bing-Yun Ma, Miao Xie, Hao Yang, Tao Cheng |
| 图2 （A） DME/LiTFSI混合物经HAIR模拟在0 ~ 11.5 ps内得到的TFSI分解过程;（B） CF3SO2NSO2在10 ps ~ 11.5 ps内的分解过程;（C） CF3在10 ps ~ 11.5 ps内的分解过程。其中紫色代表锂,红色代表氧,黄色代表硫,灰色代表碳,青色代表氟,蓝色代表氮,白色代表氢。（网络版彩图） |
| Figure 2 (A) Sequence of TFSI decompositions obtained from HAIR simulations for the DME/LiTFSI mixture between 0 and 11.5 ps. (B) Sequence of CF3SO2NSO2 decompositions between 11 and 11.5 ps. (C) Sequence of CF3 decompositions between 11 and 11.5 ps. Colors: lithium, purple; oxygen, red; sulfur, yellow; carbon, gray; fluorine, cyan; nitrogen, blue; hydrogen, white. (color on line) |
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