COF-based anode material for rechargeable Li-ion batteries

Abstract

Motivated by the synthesis of a covalent organic framework by condensation procedure of phenyl diboronic acid (denoted as COF-1), and the other theoretical studies of an energetically favorable (BO)18C36H24 unit cell, we investigate its potential as an anode material in the Li-ion battery (LIB). Using density functional theory method, we found that the COF-1 is a promising anode whose specific capacity of 513.98 mAhg-1 is higher than that of graphite, ψ-graphene and boron nanolayers (∼370 mAhg-1). Furthermore, energy diffusion barrier of Li-ions and the average voltage along the COF-1 anode are 0.34 eV and 0.85 V, respectively, which can deliver high operating voltage when linked to the cathode. These findings can pave the route for application of COFs with promising performance as the LIB anode.