锂离子电池<strong>SEI</strong>多尺度建模研究展望

锂离子电池SEI多尺度建模研究展望

张慧敏, 王京, 王一博, 郑家新, 邱景义, 曹高萍, 张浩

Multiscale modeling of the SEI of lithium-ion batteries

Huimin ZHANG, Jing WANG, Yibo WANG, Jiaxin ZHENG, Jingyi QIU, Gaoping CAO, Hao ZHANG

图4 EC的分解理论计算示意图：最初，一个电子从表面转移到(a)Li-EC，导致(b)C_carbonyl —O_ring 键断裂；随后，第二个电子转移到EC自由基阴离子(c)，触发第二个C_carbonyl —O_ring 键断裂，(d)产生C₂H₄+CO₃²^-对；给出了EC分子和CO₃²^-/C₂H₄ 产物的净电荷^[43]：使用4 mol/L(e)LiFSI或(f)LiTFSI在二甲醚电解质和锂表面模拟16 ps后的SEI^[49]

Fig. 4 Decomposition of EC. Initially one electron is transferred from the surface to (a) Li-EC, causing a (b) C_carbonyl —O_ring bond to break. Subsequently, a second electron is transferred to (c) the EC- radical anion, triggering the breaking of a second C_carbonyl —O_ring bond and (d) generating the C₂H₄+CO₃²^-pair. The net charges of the EC molecule and the CO₃²^-/ C₂H₄ products are shown^[43]. SEI after 16 ps of simulation using 4 mol/L (e) LiFSI or (f) LiTFSI in DME electrolytes vs. a lithium surface^[49]