可充电镁电池负极材料及界面化学的研究进展

文恬恬, 岳继礼, 熊方宇, 袁媛, 黄光胜, 王敬丰, 潘复生

Research Progress on Anode Materials and Interfacial Chemistry for Rechargeable Magnesium Batteries

WEN Tiantian, YUE Jili, XIONG Fangyu, YUAN Yuan, HUANG Guangsheng, WANG Jingfeng, PAN Fusheng

图7 相场模拟及分子动力学模拟：通过相场模拟得出Li和Mg的沉积形貌[68]；Mg(OTf)2/DME/G2和Mg(OTf)2/DME/G2/MOEA电解质体系的溶剂化结构分析[44]；Mg(TFSI)2和Mg[B(Otfe)4]2电解质体系稳定性的从头计算分子动力学(AIMD)模拟[69]

Fig.7 Phase-field and molecular dynamics (MD) simulation (a) phase-field simulation morphologies of Li and Mg at different time under a constant potential of 0.1 V[68] (r—distance between the calculate particle and the central particle) (b) MD snapshots and radial distribution functions of O or N atoms in DME, G2, OTf, and MOEA with respect to Mg2+ in the Mg(OTf)2/DME/G2 and Mg(OTf)2/DME/G2/MOEA electrolytes, and solvation structure analysis of the two electrolyte systems[44] (g(r)—radial distribution function) (c) representative snapshots of Mg(TFSI)2 and Mg[B(Otfe)4]2 on the Mg surface at various times from AIMD simulations at 750 K[69]