Computational screening of lactam molecules as solid electrolyte interphase forming additives in lithium-ion batteries

•Computational virtual screening is crucial for new material discovery.•This work suggests four promising SEI-forming lactam additives.•N-Acetyl substitutions provide strongly positive effects on the lactam molecules.

N-Substituted acetyl ε-caprolactam is known as a novel solid electrolyte interphase (SEI)-forming additive for improving the cycle performance of LiCoO2/graphite lithium-ion batteries. We suggest four lactam derivatives as promising candidates for SEI-forming additives with a higher performance than N-acetyl ε-caprolactam as determined via first-principles density functional calculations of oxidation potentials, reduction potentials, and Li+ binding affinities. This computational screening protocol provides a shortcut for development of new SEI-forming electrolyte additives in lithium-ion batteries.

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