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Theoretical Study of the Electrochemical Reduction of Sulfur in Lithium–Sulfur Cells: The Formation of Lithium Octasulfide

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Abstract

Results are presented from quantum-chemical simulations of the first stage of the electrochemical reduction of sulfur S8 to Li2S8. The thermal effects of the formation of all possible intermediates of the electrochemical reduction of sulfur to lithium octasulfide are estimated. The sequence of these elementary reactions is established. The structure and properties of the resulting intermediates are characterized via AIM.

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REFERENCES

  1. A. Manthiram, Y. Fu, S. H. Chung, Ch. Zu, and Y. S. Su, Chem. Rev. 114, 11751 (2014).

    Article  CAS  PubMed  Google Scholar 

  2. F. Schipper and D. Aurbach, Russ. J. Electrochem. 52, 1095 (2016).

    Article  CAS  Google Scholar 

  3. Z. Li, L. Yuan, Z. Yi, et al., Adv. Energy Mater. 4, 1301473 (2014).

    Article  CAS  Google Scholar 

  4. Y. Diao, K. Xie, S. Xiong, et al., J. Electrochem. Soc. 159, A421 (2012).

    Article  CAS  Google Scholar 

  5. M. Cuisinier, C. Hart, M. Balasubramanian, et al., Adv. Energy Mater. 5, 1401801 (2015).

    Article  CAS  Google Scholar 

  6. M. Hagena, P. Schiffelsb, M. Hammera, et al., J. Electrochem. Soc. 160, A1205 (2013).

    Article  CAS  Google Scholar 

  7. E. A. Bondarenko, A. V. Mazanik, E. A. Streltsov, et al., Mater. Sci.Eng. B 202, 61 (2015).

    Article  CAS  Google Scholar 

  8. W. Zhu, A. Paolella, C.-S. Kim, et al., Sustainable Energy Fuels 1, 737 (2017).

    CAS  Google Scholar 

  9. S. Waluś, C. Barchasz, R. Bouchet, et al., Adv. Energy Mater. 5, 1500165 (2015).

    Article  CAS  Google Scholar 

  10. R. S. Assary, L. A. Curtiss, and J. S. Moore, J. Phys. Chem. C 118, 11545 (2014).

    Article  CAS  Google Scholar 

  11. H. Park, N. Kumar, M. Melander, et al., Chem. Mater. 30, 915 (2018).

    Article  CAS  Google Scholar 

  12. L. Wang, T. Zhang, S. Yang, et al., J. Energy Chem. 22, 72 (2013).

    Article  Google Scholar 

  13. J.-J. Chen, R.-M. Yuan, J.-M. Feng, et al., Chem. Mater. 27, 2048 (2015).

    Article  CAS  Google Scholar 

  14. G. W. Frisch, H. B. Trucks, G. E. Schlegel, M. A. Scuseria, J. R. Robb, G. Cheeseman, V. Scalmani, G. A. Barone, H. Petersson, H. Nakatsuji, X. Li, A. Caricato, J. Marenich, B. G. Bloino, R. Janesko, et al., Gaussian 09, Rev. C (Gaussian, Inc., Wallingford CT, 2016).

    Google Scholar 

  15. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).

    Article  CAS  Google Scholar 

  16. T. A. Todd, AIMAll, Vers. 17.11.14, TK Gristmill Software (Overland Park KS, 2017). http://www.aim.tkgristmill.com.

  17. T. Lu and S. Manzetti, Struct. Chem. 25, 1521 (2014).

    Article  CAS  Google Scholar 

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ACKNOWLEDGMENTS

This work was performed as part of State Task topic no. AAAA-A17-117011910031-7 and Russian Science Foundation project no. 17-73-20115. All calculations were carried out on a cluster at the regional shared computer equipment center of the Ufa Institute of Chemistry UFRС RAS. Our quantum-chemical calculations of the thermal effects of the elementary stages of the electrochemical reduction of sulfur to lithium octasulfide were supported by a grant from the Russian Science Foundation. The AIM analysis was performed as part of our State Task.

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Authors and Affiliations

  1. Ufa Institute of Chemistry UFRC RAS, 450054, Ufa, Russia

    E. M. Khamitov, E. V. Kuzmina, D. V. Kolosnitsyn & V. S. Kolosnitsyn

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  1. E. M. Khamitov
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  2. E. V. Kuzmina
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  3. D. V. Kolosnitsyn
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  4. V. S. Kolosnitsyn
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Correspondence to E. M. Khamitov or E. V. Kuzmina.

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Translated by M. Aladina

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Khamitov, E.M., Kuzmina, E.V., Kolosnitsyn, D.V. et al. Theoretical Study of the Electrochemical Reduction of Sulfur in Lithium–Sulfur Cells: The Formation of Lithium Octasulfide. Russ. J. Phys. Chem. 93, 1111–1115 (2019). https://doi.org/10.1134/S0036024419060141

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  • DOI: https://doi.org/10.1134/S0036024419060141

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