Molecular Electrostatic Potential: A New Tool to Predict the Lithiation Process of Organic Battery Materials

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