分子
密度泛函理论
锂(药物)
电池(电)
电解质
电子密度
离子
工作(物理)
还原(数学)
电荷密度
溶剂
计算化学
化学物理
化学
电子
材料科学
物理
物理化学
热力学
量子力学
有机化学
数学
医学
功率(物理)
几何学
电极
内分泌学
摘要
Li-molecule pair is a widely used model for the simulation of reduction in Li-ion batteries. We demonstrate that this model provides incorrect results for some solvents. When an electron is added to the Li-molecule pair, it may go to the lithium-ion and neutralize it. Instead, we suggest placing this additional electron on the molecule using constrained density functional theory (CDFT). This approach resembles electron behaviour in the condensed phase and reproduces the physics of the reduction. We demonstrate that suggested in this work approach provides improved agreement with experimental data. Suggested CDFT-based method is fast, reliable and may be used in computational screening of solvents. We demonstrate the practical application of the method by benchmarking it on a set of 30 molecules from the electrolyte solvent database.
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