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We present results from density functional theory calculations of the lithium adsorption onto 2D graphitic carbon nitride membranes, C 3 N 4 and C 6 N 8 and bulk C 3 N 4 . We find that lithium adsorbs preferentially over the triangular pores with a high adsorption energy. We also find that lithium adsorption severely distorts the membrane and bulk material. The lithium mainly interacts with the pyridinic nitrogen in the material, which enables a large lithium uptake. However, the pyridinic nitrogen is also responsible for the instability of the material. We also present experimental results on the charge and discharge capacities of C 6 N 8 . These mirror the theoretical prediction that the material shows a high lithium uptake which is, however, irreversible.
Hankel et al. (Thu,) studied this question.