Molecular Dynamics Study of Li⁺ Migration through Graphene Membranes

Russian Journal of Electrochemistry, 2015, Vol. 51, No. 9, pp. 867–876. © Pleiades Publishing, Ltd., 2015.

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

A. E. Galashevand Yu. P. Zaikov

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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