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First Principles Calculations for Diffusion Barriers of Lithium Intercalation into Graphite with Various Edge Terminations

Lithium atom intercalation into a graphite layer from the step edge to the interlayer region with various edge terminations of graphite is investigated by first-principles electronic structure calculations. The interactions between the step edge and a Li atom depend on the functional group. There is little interaction of the edge with hydrogen termination, while a large interaction traps diffusing Li atoms for termination by oxidative functional groups. The hydroxylic termination would reduce the initial diffusion barrier for the intercalation. Therefore, the controlled edge termination would successfully enhance the charge and discharge properties of Li ion batteries; on the other hand, the progress of oxidative termination would decrease capacity and charge and discharge rates. The diffusion barrier heights of Li is comparable to or larger than those of other rate-limiting factors during charge and discharge, such as desolvation of Li from electrolyte.