Graphitic carbon nitride functionalized with four boron atoms for adsorption and separation of CO2/CH4: DFT calculations

Abstract

The adsorption of CO2 and CH4 on graphitic carbon nitride (g-C3N4) functionalized with four boron atoms (g-C43N4B4) were investigated by using the density functional theory for adsorption and separation of the CO2/CH gas molecules. The calculated Eads values showed that the CO2 molecule, in comparison with the CH4 molecule, has favorable interaction with the boron cluster hosted in the sheet. The capacity of adsorption of the g-C3N4B4 complex with other small gas molecules (C2H4, H2, NH3, and SO2) was also studied observing chemisorption for the H2 molecule. The computational studies revealed physisorption and selectivity of CO2 molecule over CH4 on the sheet. This material could serve as promising adsorbent of CO2 and for natural gas purification.