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<p>NO hydrogenation by using H<sub>2</sub>S as a hydrogen source not only can generate NH<sub>3</sub> but also reduce the pollution. Here, by using the first principles calculations, we investigated the dissociations of NO and H<sub>2</sub>S, the hydrogenations of N* adatoms, and the formation of NH<sub>3</sub> <i>via</i> thermal catalysis on Aluminum (Al) crystal surfaces. The molar ratio of NO to H<sub>2</sub>S has strong influence on the reaction path and reaction energy barrier. On clean Al(111), the energy barrier for the rate determining step (NH<sub>2</sub>→NH<sub>3</sub>) is 1.42&#xa0;eV at the ratio of 1:2, while it is only 0.56&#xa0;eV at the ratio of 1:3. After NH₃ desorption, NO dissociation and N* hydrogenation proceed on the O* and *SH covered surface and the corresponding energy barriers are 0.59 and 0.40&#xa0;eV, respectively. Thus, the NO to NH<sub>3</sub> production can be continued. This study offers valuable insights for designing high-performance main group metal catalysts for NO reduction and H<sub>2</sub>S removal.</p> Graphical Abstract <p></p>

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Theoretical Analysis of Converting NO and H2S to NH3 on Aluminum

  • 期刊论文

  • 发表日期：

    2025年12月2日

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  • Jie Wang,
  • Pengqi Hai

摘要

NO hydrogenation by using H2S as a hydrogen source not only can generate NH3 but also reduce the pollution. Here, by using the first principles calculations, we investigated the dissociations of NO and H2S, the hydrogenations of N* adatoms, and the formation of NH3 via thermal catalysis on Aluminum (Al) crystal surfaces. The molar ratio of NO to H2S has strong influence on the reaction path and reaction energy barrier. On clean Al(111), the energy barrier for the rate determining step (NH2→NH3) is 1.42 eV at the ratio of 1:2, while it is only 0.56 eV at the ratio of 1:3. After NH₃ desorption, NO dissociation and N* hydrogenation proceed on the O* and *SH covered surface and the corresponding energy barriers are 0.59 and 0.40 eV, respectively. Thus, the NO to NH3 production can be continued. This study offers valuable insights for designing high-performance main group metal catalysts for NO reduction and H2S removal.

Graphical Abstract