Lithium and Sodium Storage on Graphitic Carbon Nitride

Abstract

We present results from density functional\ntheory calculations\nof the lithium adsorption onto 2D graphitic carbon nitride membranes,\nC₃N₄ and C₆N₈ and bulk\nC₃N₄. We find that lithium adsorbs preferentially\nover the triangular pores with a high adsorption energy. We also find\nthat lithium adsorption severely distorts the membrane and bulk material.\nThe lithium mainly interacts with the pyridinic nitrogen in the material,\nwhich enables a large lithium uptake. However, the pyridinic nitrogen\nis also responsible for the instability of the material. We also present\nexperimental results on the charge and discharge capacities of C₆N₈. These mirror the theoretical prediction that\nthe material shows a high lithium uptake which is, however, irreversible.