|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Advanced Materials for Energy Conversion and Storage
||First Principles Simulations of Lithium Ion Transport through Graphite/Electrolyte Interfaces
||Vincenzo Lordi, Mitchell T. Ong, Tuan Ahn Pham, Kyoung Kweon, John E. Pask
|On-Site Speaker (Planned)
The interface between anode and electrolyte plays a key role in the performance of lithium ion batteries. Here, we use first principles molecular dynamics to examine the solvation and energetics of Li transport across a typical anode interface comprising graphite and carbonate electrolyte. We find the coordination number of Li<SUP>+</SUP> decreases as it approaches the graphite surface, suggesting that Li<SUP>+</SUP> sheds its solvation shell to enter the anode. We determined the free energy profile for Li insertion or extraction from graphite, considering different surface orientations and chemical terminations. The energy required for intercalation depends on the graphite chemical termination and is affected strongly by electrostatic interactions between Li<SUP>+</SUP> and the terminating species. We discuss the implications of these effects on Li transport dynamics related to the anode surface chemistry and Li<SUP>+</SUP> solvation structure in the electrolyte, as well as the effects of applied voltage. Prepared by LLNL under Contract DE-AC52-07NA27344.
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