Advanced theoretical insights into energetically favorable and structurally stable boron-doped graphitic carbon nitride for effective catalytic removal of nitrous oxide and carbon monoxide from industrial flue gases.

In this study, density functional theory (DFT) calculations are employed to evaluate the applicability of a boron-doped graphitic carbon nitride (B@g-CN) nanosheet for the reduction of nitrous oxide (NO) and carbon monoxide (CO). From the results, it is clear that the B-doping of graphitic carbon nitride is favorable energetically, and the resulting B@g-CN is both physically and thermodynamically stable. Nitrous oxide molecule spontaneously dissociates upon interaction with the B@g-CN surface from its oxygen side without requiring an external supply of energy, releasing -2.54 eV of energy. The adsorption energy of NO on the B@g-CN is more negative than that of CO implying that NO will predominately occupy the catalyst surface in the presence of CO. The subsequent CO + Oad reaction efficiently removes the oxygen atom which is covalently bonded with the active side of the B@g-CN surface, proceeding with a minimal energy barrier of 0.05 eV significantly lower than previously reported catalysts. Stability tests reveal that the catalytic activity of B@g-CN remains unaffected in the presence of HO and O species. These findings suggest that B@g-CN is a promising and efficient catalyst for the removal of NO and CO from flue gases.