Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism

The current industrial methods for producing ammonia (NH₃) are energy intensive and result in significant carbon dioxide emissions. To address this challenge, we propose the use of a boron nitride (BN) structure, B₁₆N₁₂, as an efficient electrocatalyst for synthesizing NH₃. Our research involved density functional theory (DFT) calculations to investigate the interaction between N₂ molecules and the B₁₆N₁₂ surface. We found that the catalyst’s cationic state effectively captures and activates N₂ molecules. This interaction is stabilized by specific bonding configurations and polarization effects, enabling the catalyst to operate effectively at high N₂ concentrations without breaking bonds. The study reveals two N₂ reduction mechanisms, with the alternating pathway being more favorable for NH₃ production, suggesting B₁₆N₁₂ as a sustainable alternative for industrial ammonia synthesis.