摘要
高电压电解液成为近年来锂离子电池领域研究热点,腈类高电压电解液备受关注。使用量子化学方法计算腈类化合物的前线轨道能量、氧化电位、离子化能、电荷分布和反应分子轨道能量。对腈类化合物的高电压稳定性进行理论分析发现:二腈类化合物在碳原子数不大于8时,其氧化电位高于常规碳酸酯溶剂分子;腈类化合物随着主链加长,氧化电位逐渐降低;相同碳原子数的腈类化合物,主链碳原子向支链转移会提高分子的氧化电位。
The high-voltage electrolytes become the hot topic in the field of lithium-ion batteries, and many attentions are attracted by the nitrile-based high-voltage electrolyte. The frontier orbital energy, oxidation potential, ionization energy, charge distribution and reactive molecular orbital energy of nitrile compounds were calculated by quantum chemical calculation. High-voltage tolerance stability of nitrile compounds were analyzed theoretically. It is found that di-nitrile compounds with the carbon atoms number less than 8 have the higher oxidation potential than conventional carbonate solvents, their oxidation potentials are gradually reduced with increasing the length of the main chain, and those with the branched chain has higher oxidation potentials than their homologous series without chanches.
作者
贺晓东
郑浩
林敏
项宏发
HE Xiao-dong,ZHENG Hao,LIN Min,XIANG Hong-fa(School of Materials Science and Engineering, Hefei University of Technology,Hefei Anhui 230009,China)
出处
《电源技术》
CAS
CSCD
北大核心
2018年第8期1148-1150,1160,共4页
Chinese Journal of Power Sources
基金
合肥工业大学2014年国家级大学生创新训练计划项目(201410359068)
关键词
锂离子电池
电解液
高电压
腈类溶剂
量子化学
lithium ion battery
electrolyte
high voltage
nitrile-based solvent
quantum chemistry
