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

Young Kyu Han; Yeni Moon; Keonjoon Lee; Yun Suk Huh

doi:10.1016/j.cap.2014.04.006

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

Young Kyu Han, Yeni Moon, Keonjoon Lee, Yun Suk Huh

Dongguk University

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	897-900
Number of pages	4
Journal	Current Applied Physics
Volume	14
Issue number	6
DOIs	https://doi.org/10.1016/j.cap.2014.04.006
State	Published - Jun 2014

Bibliographical note

Funding Information:
This work was supported by the IT R&D program ( 10041856 ) and the Industrial Strategic Technology Development Program ( 10041589 ) of MOTIE. The authors also acknowledge the financial support by the National Research Foundation of Korea Grant funded by the Korean Government (MEST, NRF-2010-C1AAA001-0029018 ) and by the KISTI grant ( KSC-2012-C2-084 ). This work was partly supported by the Energy Efficiency & Resources Core Technology Program of the KETEP granted financial resource from the Ministry of Trade, Industry & Energy (No. 20132020000260 and 20132020000340 ).

Keywords

Density functional calculations
Electrolyte additives
Lactam
Lithium-ion batteries
Redox potentials
Solid electrolyte interphase

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.cap.2014.04.006

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

abstract = "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.",

keywords = "Density functional calculations, Electrolyte additives, Lactam, Lithium-ion batteries, Redox potentials, Solid electrolyte interphase",

author = "Han, {Young Kyu} and Yeni Moon and Keonjoon Lee and Huh, {Yun Suk}",

note = "Funding Information: This work was supported by the IT R&D program ( 10041856 ) and the Industrial Strategic Technology Development Program ( 10041589 ) of MOTIE. The authors also acknowledge the financial support by the National Research Foundation of Korea Grant funded by the Korean Government (MEST, NRF-2010-C1AAA001-0029018 ) and by the KISTI grant ( KSC-2012-C2-084 ). This work was partly supported by the Energy Efficiency & Resources Core Technology Program of the KETEP granted financial resource from the Ministry of Trade, Industry & Energy (No. 20132020000260 and 20132020000340 ).",

year = "2014",

month = jun,

doi = "10.1016/j.cap.2014.04.006",

language = "English",

volume = "14",

pages = "897--900",

journal = "Current Applied Physics",

issn = "1567-1739",

publisher = "Elsevier B.V.",

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T1 - Computational screening of lactam molecules as solid electrolyte interphase forming additives in lithium-ion batteries

AU - Han, Young Kyu

AU - Moon, Yeni

AU - Lee, Keonjoon

AU - Huh, Yun Suk

N1 - Funding Information: This work was supported by the IT R&D program ( 10041856 ) and the Industrial Strategic Technology Development Program ( 10041589 ) of MOTIE. The authors also acknowledge the financial support by the National Research Foundation of Korea Grant funded by the Korean Government (MEST, NRF-2010-C1AAA001-0029018 ) and by the KISTI grant ( KSC-2012-C2-084 ). This work was partly supported by the Energy Efficiency & Resources Core Technology Program of the KETEP granted financial resource from the Ministry of Trade, Industry & Energy (No. 20132020000260 and 20132020000340 ).

PY - 2014/6

Y1 - 2014/6

N2 - 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.

AB - 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.

KW - Density functional calculations

KW - Electrolyte additives

KW - Lactam

KW - Lithium-ion batteries

KW - Redox potentials

KW - Solid electrolyte interphase

UR - http://www.scopus.com/inward/record.url?scp=84899826813&partnerID=8YFLogxK

U2 - 10.1016/j.cap.2014.04.006

DO - 10.1016/j.cap.2014.04.006

M3 - Article

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SN - 1567-1739

VL - 14

SP - 897

EP - 900

JO - Current Applied Physics

JF - Current Applied Physics

IS - 6

ER -

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

Abstract

Bibliographical note

Keywords

UN SDGs

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