First-Principle Investigation of Reaction Pathways for Nitrate Reduction on (101) Surface of Anatase TiO2
To understand the nitrate reduction process on the (101) surface of anatase TiO2-x, two surface models one with oxygen vacancies and one without are established. Density functional theory calculations are then employed to reveal the effects of oxygen vacancy on the surface electronic structure, nitr...
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| Main Author: | |
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| Format: | Article |
| Language: | Chinese |
| Published: |
Editorial Office of Journal of Shanghai Jiao Tong University
2025-07-01
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| Series: | Shanghai Jiaotong Daxue xuebao |
| Subjects: | |
| Online Access: | https://xuebao.sjtu.edu.cn/article/2025/1006-2467/1006-2467-59-7-1050.shtml |
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| Summary: | To understand the nitrate reduction process on the (101) surface of anatase TiO2-x, two surface models one with oxygen vacancies and one without are established. Density functional theory calculations are then employed to reveal the effects of oxygen vacancy on the surface electronic structure, nitrate adsorption configuration and energy, reduction pathways, competitive reactions, and product selectivity. The results show that oxygen vacanies alter the adsorption configuration and significantly reduce the nitrate adsorption energy on the surface, and shift the potential determining step from nitrate adsorption to the subsequent hydrogenation processes. In addition, oxygen vacancies dramatically increase the desorption energy of intermediates such as NO2 and NO, thus inhibiting the formation of by-products and improving electrocatalytic selectivity. The promotion of the competitive hydrogen evolution reaction by oxygen vacancies is far less pronounced compared to that of nitrate reduction reaction. Therefore, oxygen deficient TiO2-x emerges as a promising catalyst for electro-catalyzing nitrate reduction to produce ammonia. |
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| ISSN: | 1006-2467 |