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.