The solid electrolyte interphase (SEI) is generated from a series of complex redox reactions between anode and electrolyte materials and continuously evolve in electrochemical cycles in lithium metal batteries (LMBs). SEI is critical to safe and efficient battery performance. In this work, we incorporated quantum chemical calculations based on density-functional theory (DFT) with the coarse-grained kinetic Monte Carlo (kMC) model to elucidate the SEI growth mechanism and explore the rationales in electrolyte design. The interfacial reaction pathways of a classical electrolyte were studied at the ab initio level.1,2  The derived reaction network enabled the kMC simulations at the μs-time scale.3

1 D. Kuai, P. Balbuena, ACS Appl. Mater. Interfaces, 2022, 14, 2, 2817–2824

2 D. Kuai, P. Balbuena, J. Phys. Chem. C, 2023, 127, 4, 1744–1751.

3 J. Wagner, D. Kuai, M. Gerasimov, F. Röder, P. Balbuena, U. Krewer, Nat. Comm, 2023, 14: 6823.

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