A graphene-like semiconducting BC 2 P monolayer as a promising material for a Li-ion battery and CO 2 adsorbent.

Searching for high-performance anode materials and CO 2 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) BC 2 P monolayer with great potential as an anode material for lithium-ion batteries (LIBs) and as a material for CO 2 adsorption. The adsorption energies of Li atoms and CO 2 molecules on the BC 2 P supercell are negative enough to assure stability and safety under operating conditions. More intriguingly, the BC 2 P 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 BC 2 P 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 CO 2 molecule was effectively adsorbed on the BC 2 P supercell. These desirable properties make the BC 2 P monolayer a promising 2D material for application in LIBs and for CO 2 adsorbents aimed at highly efficient CO 2 capture.