Fig. 6: Theoretical elucidation of Li adsorption energy, migration path and diffusion barrier energy of q2D-FcMOF.

a The charge density differences and maximum adsorption energy of q2D-FcMOF adsorbed Li (The yellow and blue represent the charge accumulate and loss region). b–e Li+ migration path behaviors inside the q2D-FcZ8 and q2D-FcU66 (top) with corresponding diffusion barrier energy (bottom).