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<p>At present, industry and agriculture have a huge demand for NH<sub>3</sub>, and the traditional industrial synthesis of NH<sub>3</sub> mainly adopts the Haber–Bosch method, which has harsh reaction conditions, high energy consumption and a large amount of greenhouse gases. Therefore, it is imperative to find new catalysts that can reduce N<sub>2</sub> to produce NH<sub>3</sub> under ambient conditions. In this study, we systematically investigated 3d transition metal single atom loading on defective boron nitride (BN) as single atom catalysts for nitrogen reduction reaction (NRR) by density functional theory method. After screening the free energy of first (*N<sub>2</sub> → *N<sub>2</sub>H) and last (*NH<sub>2</sub> → *NH<sub>3</sub>) hydrogenation reaction step, two candidate catalysts (V@BN and Fe@BN) were successfully confirmed. Through the complete pathway simulation, we found that V@BN and Fe@BN catalysts showed excellent catalytic activity, and the overpotential values of consecutive and alternative pathways were 0.66 and 0.68&#xa0;V, respectively. The intrinsic reason of the excellent catalytic activity of V@BN was further analyzed by calculating the electronic properties. This study not only designed an efficient NRR catalyst, but also the advanced design concept was helpful for the development and design of new catalysts.</p>

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DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis

  • 期刊论文

  • 发表日期：

    2025年6月9日

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  • Pengfei Ma,
  • Jiale Guo,
  • Junhao Zhao,
  • Zhijun Yang,
  • Jinlong Wang,
  • Wei Song

摘要

At present, industry and agriculture have a huge demand for NH3, and the traditional industrial synthesis of NH3 mainly adopts the Haber–Bosch method, which has harsh reaction conditions, high energy consumption and a large amount of greenhouse gases. Therefore, it is imperative to find new catalysts that can reduce N2 to produce NH3 under ambient conditions. In this study, we systematically investigated 3d transition metal single atom loading on defective boron nitride (BN) as single atom catalysts for nitrogen reduction reaction (NRR) by density functional theory method. After screening the free energy of first (*N2 → *N2H) and last (*NH2 → *NH3) hydrogenation reaction step, two candidate catalysts (V@BN and Fe@BN) were successfully confirmed. Through the complete pathway simulation, we found that V@BN and Fe@BN catalysts showed excellent catalytic activity, and the overpotential values of consecutive and alternative pathways were 0.66 and 0.68 V, respectively. The intrinsic reason of the excellent catalytic activity of V@BN was further analyzed by calculating the electronic properties. This study not only designed an efficient NRR catalyst, but also the advanced design concept was helpful for the development and design of new catalysts.