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<p>NH<sub>3</sub> is not only a nutrient source for most life on Earth, but it is also one of the most widely produced chemical products in the world. Compared with the traditional synthesis of NH<sub>3</sub> by the Haber−Bosch process, electrochemical nitrogen reduction reaction (NRR) offers a greener alternative by utilizing renewable resources to react under ambient conditions. The NRR performance of noble metal atoms (NM = Ru, Rh, Pd, Ag, Os, Ir, Pt and Au) anchored to MoS<sub>2</sub> as single atom catalyst has been systematically studied based on first principles calculation. The adsorption and activation of N<sub>2</sub>, the entire mechanism of the NRR, and atoms with high catalytic activity have been comprehensively investigated. Two promising catalysts (Os@MoS<sub>2</sub> and Ir@MoS<sub>2</sub>) are selected with limiting potentials of − 0.539 and − 0.463&#xa0;V, respectively. In addition, analyses of the partial density of states, charge density difference, Bader charge, and crystal orbital Hamilton population indicate that both Os@MoS<sub>2</sub> and Ir@MoS<sub>2</sub> exhibit good electrical conductivity and facilitate charge transfer, which in turn enhances the adsorption and activation of the reaction intermediates. The results of this study provide guidance for the application of MoS<sub>2</sub> in electrocatalytic NRR and advance both the experimental and theoretical research on NH<sub>3</sub> synthesis.</p>

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Exploring nitrogen reduction reaction with single-atom electrocatalysts for noble metal atom doped MoS2

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Pengfei Ma,
  • Zichun Fang,
  • Junhao Zhao,
  • Shaoting Lang,
  • Zhijun Yang,
  • Jinlong Wang,
  • Wei Song

摘要

NH3 is not only a nutrient source for most life on Earth, but it is also one of the most widely produced chemical products in the world. Compared with the traditional synthesis of NH3 by the Haber−Bosch process, electrochemical nitrogen reduction reaction (NRR) offers a greener alternative by utilizing renewable resources to react under ambient conditions. The NRR performance of noble metal atoms (NM = Ru, Rh, Pd, Ag, Os, Ir, Pt and Au) anchored to MoS2 as single atom catalyst has been systematically studied based on first principles calculation. The adsorption and activation of N2, the entire mechanism of the NRR, and atoms with high catalytic activity have been comprehensively investigated. Two promising catalysts (Os@MoS2 and Ir@MoS2) are selected with limiting potentials of − 0.539 and − 0.463 V, respectively. In addition, analyses of the partial density of states, charge density difference, Bader charge, and crystal orbital Hamilton population indicate that both Os@MoS2 and Ir@MoS2 exhibit good electrical conductivity and facilitate charge transfer, which in turn enhances the adsorption and activation of the reaction intermediates. The results of this study provide guidance for the application of MoS2 in electrocatalytic NRR and advance both the experimental and theoretical research on NH3 synthesis.