This work is pioneering to introduce molecular electrostatic potential (MESP) to investigate the interaction between lithium ions and organic electrode molecules. The electrostatic potential on the van der Waals surface of the electrode molecule is calculated, and then the coordinates and relative values of the local minima of MESP can be correlated to the Li binding sites and sequence on an organic small molecule, respectively. This suggests a gradual lithiation process. Similar calculations are extended to polymers and even organic crystals. The operation process of MESP for these systems is explained in detail. Through providing accurate and visualizable lithium binding sites, MESP can give precise prediction of the lithiated structures and reaction mechanism of organic electrode materials. It will become a new theoretical tool for determining the feasibility of organic electrode materials for alkali metal ion batteries.

中文翻译：

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分子静电势：预测有机电池材料锂化过程的新工具

这项工作是率先引入分子静电势（MESP）来研究锂离子与有机电极分子之间相互作用的。计算电极分子的范德华表面上的静电势，然后可以将MESP局部极小值的坐标和相对值分别与有机小分子上的Li结合位点和序列相关。这暗示了逐渐的锂化过程。类似的计算扩展到聚合物，甚至有机晶体。详细说明了MESP在这些系统上的运行过程。通过提供准确和可视化的锂结合位点，MESP可以准确预测有机电极材料的锂化结构和反应机理。