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

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5 （A）EC/LiTFSI混合物在0-55.5 ps内的分解过程;（B）14个EC溶剂分子在5.5 ps时的状态;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。

Figure 5 (A) Sequence of EC and LiTFSI decompositions obtained from HAIR simulations between 0 and 55.5 ps. (B) The states of 14 EC solvent molecules at 5.5 ps. Colors: lithium, purple; doxygen, red; sulfur, yellow; carbon, gray; fluorine, cyan; nitrogen, blue; hydrogen, white. (color on line)