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Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron
AoXue Hu1, Zhepei Yan1, Yongfan Zhang1
1College of Chemistry, Fuzhou University, Fuzhou, 350116, China.
None:
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.
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