Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode–Electrolyte Interfaces
Abhishek Aggarwal,
Kiarash Gordiz,
Artem Baskin
et al.
Abstract:Enhancing the power of lithium ion batteries necessitates an understanding of the molecular processes governing Li + ion transfer across the electrode−electrolyte interface. Here, employing enhanced sampling molecular dynamics simulations, we investigated the driving force and thermodynamic barrier of Li + ion adsorption onto Li 0.5 CoO 2 (104) electrode in LiClO 4 -, LiPF 6 -, and LiTFSI-based EC/EMC (3:7) electrolytes. The weaker cation− anion pairing in LiTFSI compared to LiClO 4 was found to enhance the dr… Show more
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