Assessment of boroxine covalent organic framework as Li-ion battery anodes

Abstract

More than fifty years have passed since the first Li-ion battery. However, Li-ion batteries are the revolutionary mobile energy storage devices of the present decade that still need improvement in efficiency. Herein, density functional theory calculations are used to study the application of boroxine covalent organic framework as anode materials in Li-ion batteries. Our results reveal that the lithium shows fast diffusion on the boroxine layer with a small energy barrier (0.30 eV). Also, the boroxine exhibits a high storage capacity of 827 mAh g−1, which stands among the largest storage capacity of the “two-dimensional” anode materials. Meanwhile, the low diffusion barrier in combination with the calculated low open-circuit voltage (0.70 V) during the Li-ion intercalation processes, further show the advantages of the boroxine layer as the potential candidate for the Li-ion battery anodes. © 2021 Elsevier B.V.