کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1786369 | 1023414 | 2014 | 4 صفحه PDF | دانلود رایگان |
• 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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Journal: Current Applied Physics - Volume 14, Issue 6, June 2014, Pages 897–900