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Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study.

Yao Tan1, Ying Xu, Zhimin Ao

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Molybdenum-embedded stanene shows promise as a catalyst for nitrogen reduction reaction (NRR) under mild conditions. This material exhibits low over-potential and high conductivity, inhibiting hydrogen evolution reaction (HER) for efficient ammonia synthesis.

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Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry

Background:

  • Electrocatalysts for nitrogen fixation to ammonia (NH3) under mild conditions are crucial but challenging to design.
  • Stanene, a tin-based material, is explored as a novel substrate for transition metal catalysts.

Purpose of the Study:

  • To investigate the potential of transition metal atom-embedded stanene as an electrocatalyst for the nitrogen reduction reaction (NRR).
  • To evaluate the catalytic activity, stability, and selectivity of molybdenum (Mo)-embedded stanene for NRR.

Main Methods:

  • First-principles calculations were employed to study the electronic structure and catalytic properties.
  • The adsorption energies and reaction pathways for NRR were analyzed.
  • The over-potential and selectivity against the hydrogen evolution reaction (HER) were assessed.

Main Results:

  • Molybdenum (Mo) atom embedded in stanene demonstrates high stability and excellent electrical conductivity.
  • Mo-embedded stanene exhibits remarkable catalytic activity for NRR with a low over-potential of 0.50 V.
  • The catalyst shows preferential adsorption of N2 over H, effectively suppressing the competing HER.

Conclusions:

  • Mo-embedded stanene is a highly promising electrocatalyst for efficient and selective nitrogen reduction reaction (NRR).
  • Stanene serves as an effective anchoring material for transition metal catalysts in NRR applications.
  • This study highlights the potential of 2D materials for developing advanced catalysts for ammonia synthesis.