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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2504.11629 |
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| _version_ | 1866911143617888256 |
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| author | Chandy, Sruthy K. Luna, Mauricio Lopez Rustad, Nykita Z. Zakaria, Isaac N. Siebert, Andreas Devlin, Shane Li, Wan-Lu Blum, Monika Head-Gordon, Teresa |
| author_facet | Chandy, Sruthy K. Luna, Mauricio Lopez Rustad, Nykita Z. Zakaria, Isaac N. Siebert, Andreas Devlin, Shane Li, Wan-Lu Blum, Monika Head-Gordon, Teresa |
| contents | New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the synthesis of ammonia from water and nitrogen at room temperature and atmospheric pressure has been reported to be catalyzed by Fe3O4 at the air-water interface. By integrating ambient pressure X-ray photoelectron spectroscopy and ab initio molecular dynamics and free energy calculations, we investigate the underlying thermodynamic mechanisms governing ammonia and hydrazine formation at the water-Fe3O4-nanoparticle interface. We find that, unlike pure Fe3O4 where N2 can only interact with a limited number of Fe sites, hydroxylated species introduce large and diverse adsorption geometries where N2 can bind through either Fe sites or Fe-OH groups, each of which are capable of independently facilitating proton-coupled electron transfer. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_11629 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces Chandy, Sruthy K. Luna, Mauricio Lopez Rustad, Nykita Z. Zakaria, Isaac N. Siebert, Andreas Devlin, Shane Li, Wan-Lu Blum, Monika Head-Gordon, Teresa Chemical Physics New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the synthesis of ammonia from water and nitrogen at room temperature and atmospheric pressure has been reported to be catalyzed by Fe3O4 at the air-water interface. By integrating ambient pressure X-ray photoelectron spectroscopy and ab initio molecular dynamics and free energy calculations, we investigate the underlying thermodynamic mechanisms governing ammonia and hydrazine formation at the water-Fe3O4-nanoparticle interface. We find that, unlike pure Fe3O4 where N2 can only interact with a limited number of Fe sites, hydroxylated species introduce large and diverse adsorption geometries where N2 can bind through either Fe sites or Fe-OH groups, each of which are capable of independently facilitating proton-coupled electron transfer. |
| title | Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2504.11629 |