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

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