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p-Block element-doped silicon nanowires for nitrogen reduction reaction: a DFT study.

Zhongyuan Guo1,2, Lakshitha Jasin Arachchige1,2, Siyao Qiu1

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Boron-doped silicon nanowires show promise for green ammonia production. This metal-free catalyst achieves efficient photocatalytic nitrogen reduction with low energy requirements.

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Area of Science:

  • Materials Science
  • Catalysis
  • Green Chemistry

Background:

  • Photocatalytic nitrogen reduction reaction (NRR) offers a sustainable route to ammonia (NH3) synthesis.
  • High-performance photocatalysts are crucial for efficient NRR using solar energy.
  • One-dimensional silicon nanowires (1D SiNWs) are suitable but lack N2 affinity.

Purpose of the Study:

  • To develop efficient photocatalysts for NRR by doping 1D SiNWs with p-block elements.
  • To investigate the NRR performance of boron-doped SiNWs.
  • To understand the mechanism behind enhanced NRR activity.

Main Methods:

  • Computational screening and theoretical calculations of p-block element-doped SiNWs.
  • Focus on two-coordinated boron (B2C) doped SiNWs for NRR.
  • Analysis of overpotential, hydrogen evolution reaction (HER) suppression, and electronic properties.

Main Results:

  • Two-coordinated boron (B2C) doped SiNWs exhibit an ultra-low NRR overpotential (η) of 0.34 V.
  • This performance surpasses the benchmark Ru(0001) catalyst (η = 0.92 V).
  • Boron doping reduces the band gap and enhances N2 affinity, suppressing HER.

Conclusions:

  • Metal-free, p-block element-based catalysts, specifically B2C-doped SiNWs, are highly effective for photocatalytic NRR.
  • This research advances the development of 1D nanomaterials for efficient and green ammonia production.
  • The findings pave the way for utilizing sunlight to convert nitrogen into ammonia under ambient conditions.