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<p>In this study, density functional theory (DFT) calculations are employed to evaluate the applicability of a boron-doped graphitic carbon nitride (B@g-C<sub>3</sub>N<sub>4</sub>) nanosheet for the reduction of nitrous oxide (N<sub>2</sub>O) 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-C<sub>3</sub>N<sub>4</sub> is both physically and thermodynamically stable. Nitrous oxide molecule spontaneously dissociates upon interaction with the B@g-C<sub>3</sub>N<sub>4</sub> surface from its oxygen side without requiring an external supply of energy, releasing -2.54&#xa0;eV of energy. The adsorption energy of N<sub>2</sub>O on the B@g-C<sub>3</sub>N<sub>4</sub> is more negative than that of CO implying that N<sub>2</sub>O 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-C<sub>3</sub>N<sub>4</sub> surface, proceeding with a minimal energy barrier of 0.05&#xa0;eV significantly lower than previously reported catalysts. Stability tests reveal that the catalytic activity of B@g-C<sub>3</sub>N<sub>4</sub> remains unaffected in the presence of H<sub>2</sub>O and O<sub>2</sub> species. These findings suggest that B@g-C<sub>3</sub>N<sub>4</sub> is a promising and efficient catalyst for the removal of N<sub>2</sub>O and CO from flue gases.</p> Graphical Abstract <p></p>

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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

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • Muhammad Junaid,
  • Muhammad Iqbal,
  • Ahmed H. Ragab,
  • Saedah Rwede AL-Mhyawi,
  • Najla F. Gumaah,
  • Abdul Jabbar,
  • Idrees Khan

摘要

In this study, density functional theory (DFT) calculations are employed to evaluate the applicability of a boron-doped graphitic carbon nitride (B@g-C3N4) nanosheet for the reduction of nitrous oxide (N2O) 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-C3N4 is both physically and thermodynamically stable. Nitrous oxide molecule spontaneously dissociates upon interaction with the B@g-C3N4 surface from its oxygen side without requiring an external supply of energy, releasing -2.54 eV of energy. The adsorption energy of N2O on the B@g-C3N4 is more negative than that of CO implying that N2O 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-C3N4 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-C3N4 remains unaffected in the presence of H2O and O2 species. These findings suggest that B@g-C3N4 is a promising and efficient catalyst for the removal of N2O and CO from flue gases.

Graphical Abstract