Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism
Summary: 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 inv...
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| Language: | English |
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Elsevier
2025-05-01
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| Series: | iScience |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004225005875 |
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| author | Sasha Gazzari-Jara Diego Cortés-Arriagada Ernesto Chigo-Anota Sebastián Miranda-Rojas |
| author_facet | Sasha Gazzari-Jara Diego Cortés-Arriagada Ernesto Chigo-Anota Sebastián Miranda-Rojas |
| author_sort | Sasha Gazzari-Jara |
| collection | DOAJ |
| description | Summary: 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. |
| format | Article |
| id | doaj-art-1d6d9d89dc234ce692bea6d993ab2dc1 |
| institution | OA Journals |
| issn | 2589-0042 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | iScience |
| spelling | doaj-art-1d6d9d89dc234ce692bea6d993ab2dc12025-08-20T02:17:34ZengElsevieriScience2589-00422025-05-0128511232610.1016/j.isci.2025.112326Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanismSasha Gazzari-Jara0Diego Cortés-Arriagada1Ernesto Chigo-Anota2Sebastián Miranda-Rojas3Departamento de Química Física, Pontificia Universidad Católica de Chile, Avenida Vicuña Mackenna 4860, Macul, Santiago, ChileInstituto Universitario de Investigación y Desarrollo Tecnológico, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, San Joaquín, Santiago, ChileBenemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla 72570, MéxicoDepartamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile; Universidad Andres Bello, Centro de Química Teórica & Computacional (CQT&C), Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Avenida República 275, Santiago de Chile 8370146, Chile; Corresponding authorSummary: 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.http://www.sciencedirect.com/science/article/pii/S2589004225005875Chemical engineeringComputational chemistryEnvironmental scienceMaterials science |
| spellingShingle | Sasha Gazzari-Jara Diego Cortés-Arriagada Ernesto Chigo-Anota Sebastián Miranda-Rojas Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism iScience Chemical engineering Computational chemistry Environmental science Materials science |
| title | Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism |
| title_full | Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism |
| title_fullStr | Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism |
| title_full_unstemmed | Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism |
| title_short | Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism |
| title_sort | boron nitrogen fullerenes as electrocatalysts for nitrogen reduction a computational study of affinity and reaction mechanism |
| topic | Chemical engineering Computational chemistry Environmental science Materials science |
| url | http://www.sciencedirect.com/science/article/pii/S2589004225005875 |
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