Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide.
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| Auteurs principaux: | , , , , |
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| Format: | Artículo científico |
| Langue: | en |
| Publié: |
Physical chemistry chemical physics : PCCP
2026
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| _version_ | 1868266037051392001 |
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| author | Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua |
| author_facet | Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua |
| collection | PubMed - marine biology |
| contents | Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide. Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua Ammonia is a promising zero-carbon energy carrier, yet conventional production the Haber-Bosch process is energy- and emission-intensive. Electrochemical nitrite reduction to ammonia (NORR) 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 NORR. 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 NORR electrocatalysts. |
| format | Artículo científico |
| id | pubmed_42300505 |
| institution | PubMed |
| language | en |
| publishDate | 2026 |
| publisher | Physical chemistry chemical physics : PCCP |
| record_format | pubmed |
| spellingShingle | Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide. Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide. Hu, AoXue Yan, Zhepei Zhang, Yongfan Huang, Shuping Hu, Jiehua Ammonia is a promising zero-carbon energy carrier, yet conventional production the Haber-Bosch process is energy- and emission-intensive. Electrochemical nitrite reduction to ammonia (NORR) 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 NORR. 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 NORR electrocatalysts. |
| title | Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide. |
| url | https://pubmed.ncbi.nlm.nih.gov/42300505/ |