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Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries

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Abstract

Tris (trimethylsilyl) borate (TMSB) is well known as a novel cathode electrolyte interphase (CEI)-forming additive for improving the cycle performance of LiCoO2/graphite lithium-ion batteries. We suggest five borate derivatives as promising candidates for CEI-forming additives resulting in higher performance than TMSB as determined via first-principles density functional calculations of oxidation potentials, reduction potentials, and F− binding affinities. This computational screening protocol provides a faster method for the development of new CEI-forming electrolyte additives in lithium-ion batteries.

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Acknowledgments

This work was supported by the IT R&D program (10041856) 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-2013-C2-036). 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 (20132020000260).

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Authors and Affiliations

  1. Department of Energy and Materials Engineering and Advanced Energy and Electronic Materials Research Center, Dongguk University-Seoul, Seoul, 100-715, Republic of Korea

    Young-Kyu Han, Keonjoon Lee & Jaeik Yoo

  2. Department of Biological Engineering, College of Engineering, Inha University, Incheon, 402-751, Republic of Korea

    Yun Suk Huh

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  1. Young-Kyu Han
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  2. Keonjoon Lee
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  3. Jaeik Yoo
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  4. Yun Suk Huh
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Correspondence to Young-Kyu Han or Yun Suk Huh.

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Han, YK., Lee, K., Yoo, J. et al. Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries. Theor Chem Acc 133, 1562 (2014). https://doi.org/10.1007/s00214-014-1562-x

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