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Theoretical study on thermochemistry of solvated lithium-cation with propylene carbonate

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Abstract

We report the theoretical analysis results of thermochemical properties of solvated Li+ ion in propylene carbonate (PC), which is one of the most popular solvents used in the lithium-ion battery composite. In the theoretical calculation, we employed the density functional theory method with the 6-31G basis set using the Gaussian03 package. It has been made clear that the solvation with four PC molecules around a Li+ ion is most favorable. Detailed results of the conventional quantum chemical analyses for these materials will also be presented. Thermochemical properties such as the standard (that is at 298.15 K and 101325 Pa) enthalpy, entropy, and Gibbs energy changes upon the formation of Li+ complexes solvated with PC molecules have been numerated and discussed. Furthermore, we will afford the features of desolvation of the solvated Li+ ion complexes when they interact with the carbon electrode modeled by ovalene molecules.

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References

  1. Linden D. Handbook of batteries. Part II. 2nd ed. New York: McGraw-Hill; 1995.

    Google Scholar 

  2. Hyodo S, Okabayashi K. Raman intensity study of local structure in non-aqueous electrolyte solutions—I. Cation-solvent interaction in LiClO4/ethylene carbonate. Electrochim Acta. 1989;34(11):1551–6.

    Article  CAS  Google Scholar 

  3. Hyodo S, Okabayashi K. Raman intensity study of local structure in non-aqueous electrolyte solutions—II. Cation-solvent interaction in mixed solvent systems and selective solvation. Electrochim Acta. 1989;34(11):1557–61.

    Article  CAS  Google Scholar 

  4. Yanase S, Oi T. Solvation of lithium ion in organic electrolyte solutions and its isotopic reduced partition function ratios studied by ab initio molecular orbital method. J Nucl Sci Technol. 2002;39(10):1060–4.

    Article  CAS  Google Scholar 

  5. Jarek RL, Miles TD, Trester ML, Denson SC, Shin SK. Solvation of Li+ by acetone, THF, and diethyl ether in the gas phase and the ion-molecule association mechanism. J Phys Chem A. 2000;104(11):2230–7.

    Article  CAS  Google Scholar 

  6. Spångberg D, Hermansson K. The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion-solvent potentials. Chem Phys. 2004;300(1–3):165–76.

    Article  Google Scholar 

  7. Arai J, Katayama H, Akahoshi H. Binary mixed solvent electrolytes containing trifluoropropylene carbonate for lithium secondary batteries. J Electrochem Soc. 2002;149(2):A217–26.

    Article  CAS  Google Scholar 

  8. Reed AE, Curtiss LA, Weinhold F. Intermolecular interactions from a natural bond orbital, donor–acceptor viewpoint. Chem Rev. 1988;88(6):899–926.

    Article  CAS  Google Scholar 

  9. Frisch MJ, et al. Gaussian 03. Revision E.01. Wallingford: Gaussian Inc; 2004.

    Google Scholar 

  10. Del Piero S, Melchior A, Menotti D, Tolazzi M, Døssing A. Solvent effect on the thermodynamics of Ag(I) coordination to tripodal polypyridine ligands. J Therm Anal Calorim 2009;97(3):845–51.

    Article  CAS  Google Scholar 

  11. Tanaka K, Ueda M, Koike T, Yamabe T, Yata S. X-ray diffraction studies of pristine and heavily-doped polyacenic materials. Synth Met. 1988;25(3):265–75.

    Article  CAS  Google Scholar 

  12. Yata S, Hato Y, Sakurai K, Satake H, Mukai K, Tanaka K, et al. Studies of porous polyacenic semiconductors toward application I. Preparation and structural analysis. Synth Met. 1990;38(2):169–75.

    Article  CAS  Google Scholar 

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Author notes

  1. Yasukazu Hirao

    Present address: Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyamacho, Toyonaka, Osaka, 560-0043, Japan

Authors and Affiliations

  1. Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto, 615-8510, Japan

    Haruhiko Ohtani, Yasukazu Hirao, Akihiro Ito & Kazuyoshi Tanaka

  2. Subaru Technical Research Center, Fuji Heavy Industries Ltd., 9-6-3-Chome, Osawa, Mitaka-shi, Tokyo, 181-8577, Japan

    Osamu Hatozaki

Authors
  1. Haruhiko Ohtani
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  2. Yasukazu Hirao
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  3. Akihiro Ito
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  4. Kazuyoshi Tanaka
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  5. Osamu Hatozaki
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Correspondence to Kazuyoshi Tanaka.

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Ohtani, H., Hirao, Y., Ito, A. et al. Theoretical study on thermochemistry of solvated lithium-cation with propylene carbonate. J Therm Anal Calorim 99, 139–144 (2010). https://doi.org/10.1007/s10973-009-0520-7

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  • DOI: https://doi.org/10.1007/s10973-009-0520-7

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