Electrocatalytic Reduction of N₂ Using Metal-Doped Borophene

Area of Science:

• Catalysis
• Materials Science
• Electrochemistry

Background:

• Ammonia synthesis is crucial for industry but faces challenges with inefficient catalysts and high energy costs.
• Developing efficient electrocatalytic systems for ammonia synthesis remains a significant scientific challenge.
• Borophene-based single atom catalysts offer a promising new avenue for addressing these limitations.

Purpose of the Study:

• To computationally screen and evaluate a wide range of metal atoms anchored on borophene as single atom catalysts for ammonia synthesis.
• To identify catalysts with superior performance for the electrochemical reduction of nitrogen (N₂) to ammonia (NH₃).
• To assess the potential for hydrogen evolution reaction (HER) suppression in these catalytic systems.

Main Methods:

• Computational screening of 3d/4d transition metals and main group metals anchored on BM-β₁₂ borophene.
• Systematic evaluation of catalytic activity for N₂ reduction using limiting potentials.
• Analysis of competitive hydrogen evolution reaction (HER) activity on candidate catalysts.

Main Results:

• Four metal-borophene complexes (Mo, Mn, Tc, and Cr@BM-β₁₂) were predicted to exhibit superior performance.
• Low limiting potentials were determined for N₂ reduction: -0.26 V (Mo), -0.32 V (Mn), -0.38 V (Tc), and -0.48 V (Cr).
• Mo@BM-β₁₂ and Mn@BM-β₁₂ demonstrated significant HER suppression, enhancing selectivity for ammonia synthesis.

Conclusions:

• Metal atoms anchored on borophene, specifically Mo, Mn, Tc, and Cr@BM-β₁₂, show potential as highly efficient single atom catalysts for ammonia synthesis.
• These catalysts offer a promising low-energy electrochemical route for N₂ reduction, surpassing many existing electrocatalysts.
• The findings suggest a viable pathway towards more sustainable and energy-efficient ammonia production.