• 文献标题:   Molecular dynamics study of Li+ migration through graphene membranes
  • 文献类型:   Article
  • 作  者:   GALASHEV AE, ZAIKOV YP
  • 作者关键词:   graphene, defect, lithium ion, channel, molecular dynamic, stres, mobility
  • 出版物名称:   RUSSIAN JOURNAL OF ELECTROCHEMISTRY
  • ISSN:   1023-1935 EI 1608-3342
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   10
  • DOI:   10.1134/S1023193515090050
  • 出版年:   2015

▎ 摘  要

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.