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Molecular dynamics study of Li+ migration through graphene membranes

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Abstract

The throughput of six combinations of modified graphene membranes as regards the penetration of lithium ions is studied by a molecular dynamics method. The membrane modification involves formation of four types of pores and their partial hydrogenation. The best throughput capacity is demonstrated by a pair of membranes with pores represented by bivacancies. In this case, the mobility of lithium ions is the highest in the vertical driving-force direction and the lowest in the horizontal directions. The average level to which the ions in the basic cell are elevated serves as a reliable criterion of efficiency of the device studied. The increase in membrane throughput is associated with weakening of local stresses created by both horizontal and vertical forces.

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Authors and Affiliations

  1. Institute of High Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, ul. S. Kovalevskoi 22, Yekaterinburg, 620137, Russia

    A. E. Galashev & Yu. P. Zaikov

  2. Ural Federal University named after the first President of Russia B.N. Yeltsin, ul. Mira 19, Yekaterinburg, 620002, Russia

    Yu. P. Zaikov

Authors
  1. A. E. Galashev
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  2. Yu. P. Zaikov
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Correspondence to A. E. Galashev.

Additional information

Original Russian Text © A.E. Galashev, Yu.P. Zaikov, 2015, published in Elektrokhimiya, 2015, Vol. 51, No. 9, pp. 983–993.

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Galashev, A.E., Zaikov, Y.P. Molecular dynamics study of Li+ migration through graphene membranes. Russ J Electrochem 51, 867–876 (2015). https://doi.org/10.1134/S1023193515090050

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  • DOI: https://doi.org/10.1134/S1023193515090050

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