Computer Simulation of the Structure and Operation Mechanisms for the Active Layer of Lithium–Oxygen Battery Cathode

Yu. G. Chirkov Yu. G. Chirkov , V. I. Rostokin V. I. Rostokin , V. N. Andreev V. N. Andreev , V. A. Bogdanovskaya V. A. Bogdanovskaya
Russian Journal of Electrochemistry
Abstract / Full Text

Currently, the development of lithium–oxygen (air) battery became a hot topic. It is recognised that its specific energy will exceed that of traditional lithium-ion batteries by order of magnitude. The principal element of the lithium–oxygen battery, that is, the active layer of the cathode constitutes a layer of material with a complicated pore structure. During discharge, some electrochemical and chemical processes therein result in the accumulation of lithium peroxide that eventually has been used in the lithium–oxygen battery charging. This power source still suffers from disadvantages, indeed. In this work, computer simulation is used in the elucidating of the effects of the cathode active layer structure on the lithium–oxygen battery overall characteristics during its charging and discharging. A set of obstacles on the way to improvement of the lithium–oxygen battery overall characteristics has been revealed. The obstacles are shown being crucial, they cannot be overcome in terms of current practice of the designing of the lithium–oxygen battery cathode. Therefore, new approaches to the manufacturing of lithium–oxygen battery cathode have to be sought for.

Author information
  • Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 119071, Moscow, Russia

    Yu. G. Chirkov, V. N. Andreev & V. A. Bogdanovskaya

  • National Research University (MIFI), 115409, Moscow, Russia

    V. I. Rostokin

  1. Christensen, J., A critical review of Li/air batteries, Christensen, J., Ed., J. Electrochem. Soc., 2012, vol. 159(2), p. R1.
  2. Luntz, A.C., Nonaqueous Li–air batteries: a status report, Luntz, A.C. and McCloskey, B.D. Eds., Chem. Rev., 2014, vol. 114(23), p. 11721.
  3. Nobuyki, I., The Lithium Air Battery: Fundamentals, Imanishi, N., Ed., Berlin: Springer, 2014.
  4. Tran, C., Yang, X.-Q., and Qu, D., Investigation of the gas-diffusion-electrode used as lithium/air cathode in non-aqueous electrolyte and the importance of carbon material porosity, J. Power Sources, 2010, vol. 195(7), p. 2057.
  5. Yang, X.-h., He, P., and Xia, Y.-y., Preparation of mesocellular carbon foam and its application for Lithium/Air Battery, Electrochem. Commun., 2009, vol. 11(6), p. 1127.
  6. Laoire, C.O., Mukerjee, S., Abraham, K.M., Plichta E.J., and Hendrickson, M.A., Elucidating the mechanism of oxygen reduction for lithium–air battery applications, J. Phys. Chem. C, 2009, vol. 113(46), p. 20127.
  7. Laoire, C.O., Influence of nonaqueous solvents on the electrochemistry of oxygen in the rechargeable lithium-air, J. Phys. Chem. C, 2010, vol. 114(19), p. 9178.
  8. Ma, Z., Yuan, X., Li, L., Ma, Z-F., Wilkinson, D.P., Zhang, L., and Zhang, J., A review of cathode materials and structures for rechargeable lithium–air batteries, Energy Environ. Sci., 2015, vol. 8, p. 2144.
  9. Tarasevich, M.R., Andreev, V.N., Korchagin, O.V., and Tripachev, O.V., Lithium–Oxygen (Air) Batteries (State-of-the-Art and Perspectives), Prot. Metals Phys. Chem. Surf. 2017, vol. 53(1), p. 3.
  10. Bao, J., Hu, W., Bhattacharya, P., Stewart, M., Zhang, J.-G., and Pan, W., Discharge performance of Li–O2 batteries using a multiscale modeling approach, J. Phys. Chem. C., 2015, vol. 119(27), p. 14851.
  11. Pan, W., Yang, X., Bao, J., and Wang, M., Optimizing discharge capacity of Li–O2 Batteries dy design of air-electrode porous structure: Multifidelity modeling and optimization, J. Electrochem. Soc., 2017, vol. 164(11), p. E3499.
  12. Bogdanovskaya, V.A., Andreev, V.N., Chirkov, Yu.G., Rostokin, V.I., Emets, V.V., Korchagin, O.V., and Tripachev, O.V., Effect of the positive electrode structure on the discharging of lithium-oxygen (air) batteries. Theory of monoporous cathode, Prot. Metals Phys. Chem. Surf., 2018, no. 6, p. 549.
  13. Chirkov, Yu.G., Andreev, V.N., Rostokin, V.I., and Bogdanovskaya, V.A., discharge of lithium-oxygen power source. Theory of monoporous cathode, the role of rate constant of oxygen flow (in Russian), Al’ternativnaya energetika, ekologia, 2018, nos. 4–6, p. 95.
  14. Tarasevich,Yu.Yu., Percolation: theory, applications, algorithms (in Russian), Moscow: Editorial URSS, 2011.
  15. Chirkov, Yu.G., Theory of porous electrodes. Percolation: calculations of the percolation lines, Russ. J. Electrochem., 1999, vol. 35, p. 1281.
  16. Chirkov, Yu.G., Rostokin, V.I., and Skundin, A.M., Computer modeling of the positive electrode performance in lithium-ion batteries: model of equisized grains, percolation calculations, Russ. J. Electrochem., 2011, vol. 47, p. 71.
  17. Zhang, G.Q., Zheng, J.P., Liang, R., Zhang, C., Wang, B., Hendrickson, M., and Plichta, E.J., Lithium–Air Batteries Using SWNT/CNF Buckypapers as Air Electrodes, J. Electrochem. Soc., 2010, vol. 157, p. A953.
  18. Kirkpatrick, S., Percolation and Conduction, Rev. Mod. Phys., 1973, vol. 45, p. 574.
  19. Stauffer, D., Scaling theory of percolation clusters, Phys. Reports, 1979, vol. 54, p. 1.