A graphene-like semiconducting BC2P monolayer as a promising material for a Li-ion battery and CO2 adsorbent.

Abstract

Searching for high-performance anode materials and CO2 adsorption materials are key factors for next-generation renewable energy technologies and mitigation of the greenhouse effect. Herein, we report a novel two-dimensional (2D) BC2P monolayer with great potential as an anode material for lithium-ion batteries (LIBs) and as a material for CO2 adsorption. The adsorption energies of Li atoms and CO2 molecules on the BC2P supercell are negative enough to assure stability and safety under operating conditions. More intriguingly, the BC2P monolayer possesses a very high theoretical capacity of 1018.8 mA g h-1 for LIBs. In addition, the diffusion energy barriers of Li on the BC2P supercell are 0.26 and 0.87 eV, showing good charge/discharge capability, and the electrode potential of Li is beneficial to their performance as an anode material. Moreover, four chemical and three physical adsorption sites were verified, indicating that the CO2 molecule was effectively adsorbed on the BC2P supercell. These desirable properties make the BC2P monolayer a promising 2D material for application in LIBs and for CO2 adsorbents aimed at highly efficient CO2 capture.