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<p>Graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) is a visible light catalyst with considerable potential, offering broad application prospects in fields such as pollutant decomposition. In this study, we systematically investigated the geometric, electronic, and optical properties of B-doped, P-doped, and B/P co-doped g-C<sub>3</sub>N<sub>4</sub> using first-principles methods. We also examined the adsorption effects of g-C<sub>3</sub>N<sub>4</sub> on emerging oxidants, periodate (PI) and Peroxymonosulfate (PMS). The results showed that B/P co-doping significantly narrowed the band gap of g-C<sub>3</sub>N<sub>4</sub> to 0.39&#xa0;eV, transforming it into a direct band gap structure. Additionally, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) exhibit enhanced delocalization, particularly over the bridging N1 atoms, which improved carrier mobility. Compared to pristine g-C<sub>3</sub>N<sub>4</sub>, the optical absorption demonstrated a more favorable response to visible light. Notably, the B/P co-doping system significantly increased the adsorption capacity of g-C<sub>3</sub>N<sub>4</sub> for PI and PMS, promoting the generation of reactive species such as singlet oxygen (<sup>1</sup>O<sub>2</sub>), sulfate radicals (SO·<sub>4</sub><sup>−</sup>), and hydroxyl radicals (·OH), providing a favorable pathway for the degradation of pollutants in water. In summary, B/P co-doping significantly enhances the photocatalytic performance of g-C<sub>3</sub>N<sub>4</sub>, establishing it as a highly efficient, eco-friendly, and cost-effective metal-free photocatalyst with great potential for advanced oxidation processes under visible light in wastewater treatment.</p> Graphical Abstract <p></p>

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Enhanced Photocatalytic Performance of B/P Doped g-C3N4 for Pollutant Degradation: First-Principles Calculation Study

  • 期刊论文

  • 发表日期：

    2025年1月21日

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  • Zimo Wang,
  • Jian Xiong,
  • Xiaoling He,
  • Bitao Xiong,
  • Xing’ao Li

摘要

Graphitic carbon nitride (g-C3N4) is a visible light catalyst with considerable potential, offering broad application prospects in fields such as pollutant decomposition. In this study, we systematically investigated the geometric, electronic, and optical properties of B-doped, P-doped, and B/P co-doped g-C3N4 using first-principles methods. We also examined the adsorption effects of g-C3N4 on emerging oxidants, periodate (PI) and Peroxymonosulfate (PMS). The results showed that B/P co-doping significantly narrowed the band gap of g-C3N4 to 0.39 eV, transforming it into a direct band gap structure. Additionally, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) exhibit enhanced delocalization, particularly over the bridging N1 atoms, which improved carrier mobility. Compared to pristine g-C3N4, the optical absorption demonstrated a more favorable response to visible light. Notably, the B/P co-doping system significantly increased the adsorption capacity of g-C3N4 for PI and PMS, promoting the generation of reactive species such as singlet oxygen (1O2), sulfate radicals (SO·4−), and hydroxyl radicals (·OH), providing a favorable pathway for the degradation of pollutants in water. In summary, B/P co-doping significantly enhances the photocatalytic performance of g-C3N4, establishing it as a highly efficient, eco-friendly, and cost-effective metal-free photocatalyst with great potential for advanced oxidation processes under visible light in wastewater treatment.

Graphical Abstract