Abstract
Solvation structure of an electrolyte solution near graphite electrode was elucidated by means of three-dimensional reference interaction site model (3D-RISM) theory, a statistical mechanical theory for molecular liquids. The electrolyte solution we used was 1.0 M LiClO4/ethylene carbonate (EC) solution, a typical solution of lithium-ion batteries. We discussed the effect of the geometry and charge distribution of graphite on the solvation structure.
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