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<p>The electrocatalytic reduction of NO to NH<sub>3</sub>, driven by renewable electricity, offers a method to produce NH<sub>3</sub> with added chemical value while being environmentally friendly and sustainable. This process represents a promising approach to reducing NO emissions with extensive research potential. Therefore, it is extremely urgent to develop electrocatalysts with high activity, selectivity and stability. In this study, density functional theory calculations were employed to investigate the catalytic activity of 3d transition metal atoms doped with C and N vacancies on the surface of C<sub>3</sub>N to form single-atom catalysts (TM-C@C<sub>3</sub>N and TM-N@C<sub>3</sub>N). Through the analysis of the thermodynamic and electrochemical stability, the adsorption capacity of NO, the free energy barriers, and the inhibition of hydrogen evolution reaction, it was determined that V-C@C<sub>3</sub>N and V–N@C<sub>3</sub>N have the potential to be highly active electrocatalysts with the limiting potentials of − 0.450 and − 0.386&#xa0;V, respectively. Furthermore, the reason for the high activity was understood through the analysis of the electronic properties of the potential-determining step. Therefore, the catalyst proposed in this study is expected to directly convert the air pollutant NO into valuable NH<sub>3</sub>.</p>

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Design of C3N-based single-atom catalysts and calculation of the performance in electrocatalytic NO reduction reaction

  • 期刊论文

  • 发表日期：

    2025年10月10日

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  • Wei Song,
  • Qingqing Guo,
  • Pengfei Ma,
  • Peng Wang,
  • Xiao Liu,
  • Chaozheng He,
  • Jinlong Wang

摘要

The electrocatalytic reduction of NO to NH3, driven by renewable electricity, offers a method to produce NH3 with added chemical value while being environmentally friendly and sustainable. This process represents a promising approach to reducing NO emissions with extensive research potential. Therefore, it is extremely urgent to develop electrocatalysts with high activity, selectivity and stability. In this study, density functional theory calculations were employed to investigate the catalytic activity of 3d transition metal atoms doped with C and N vacancies on the surface of C3N to form single-atom catalysts (TM-C@C3N and TM-N@C3N). Through the analysis of the thermodynamic and electrochemical stability, the adsorption capacity of NO, the free energy barriers, and the inhibition of hydrogen evolution reaction, it was determined that V-C@C3N and V–N@C3N have the potential to be highly active electrocatalysts with the limiting potentials of − 0.450 and − 0.386 V, respectively. Furthermore, the reason for the high activity was understood through the analysis of the electronic properties of the potential-determining step. Therefore, the catalyst proposed in this study is expected to directly convert the air pollutant NO into valuable NH3.