Fluorine doped porous boron nitride for efficient CO2 capture and separation: A DFT study

Abstract Exploring novel materials for efficient carbon dioxide (CO2) capture and separation is highly desired in environmental and industrial area, which has gain much attention. Herein, by means of density functional theory investigation including dispersion, we show strong and selective CO2 uptake on fluorine-doped porous BN (p-BN) via examining the adsorption properties, electronic structure, work function and charge population of pristine p-BN and F-doped p-BN. Our results indicate that the work function can be significantly reduced by the F atoms-induced impurity states in the band gap of p-BN. Then, we highlight that p-BN with FN defect presents highly desirable adsorption ability of CO2 with an adsorption energy of 4.35 eV, which have been illuminated to be originated from the robust chemical reaction accompanying with charge transfer of −0.491 e. Meanwhile, p-BN with FN exhibit excellent adsorption selectivity to CO2 with a series of adsorptive substances (CO2, N2, H2, CH4, H2S), which suggests promising application potential in CO2 separation. Finally, the stability of F doped p-BN have confirmed by the vibration frequencies and formation energy analyses. Our finding will open a new way to facilitate application of p-BN in CO2 capture and separation.