Molecular dynamics study of Li+ migration through graphene membranes

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.