A DFT study of COF-1 covalent organic framework as a disposable platform for rechargeable lithium-ion battery anodes

We considered the COF-1 covalent organic framework in the present study to develop materials with significant cell voltage in LIBs technology. Our analyses and evaluations based on the density functional study showed that the Li+ cation had a more stable interaction with the considered COF-1 than the neutral Li metal. Due to the adsorption of Li and Li+ on the surface of COF-1, the energy levels of HOMO and LUMO decreased drastically so that the adsorption of the lithium atom has a more significant influence on the energy gap of COF-1 than the adsorption of lithium cation. The value of the cell voltage was estimated to be 0.72 V. By increasing the number of Li/Li+ up to 6, a cell voltage of 3.34 V and a storage capacity of 169.68 mAhg−1 was obtained. The current study results described here may contribute to improving the cell voltage of the LIBs.