Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide

Abstract

Ammonia is a promising zero-carbon energy carrier, yet conventional production via the Haber–Bosch process is energy- and emission-intensive. Electrochemical nitrite reduction to ammonia (NO₂RR) offers a sustainable alternative but is limited by mechanistic complexity and catalyst performance. Using density functional theory, this study investigates transition-metal single atoms supported on defective boron phosphide (BP) substrates for the NO₂RR. Results show that V-anchored BP exhibits superior activity with a low limiting potential of −0.11 V, significantly outperforming pristine BP (–0.90 V). This enhancement is attributed to a reduced work function and favorable charge transfer. The work provides theoretical insights for designing efficient NO₂RR electrocatalysts.