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.