| Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2（111） surface: A DFT study |
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| 引用本文： | Chaozheng He,Risheng Sun,Ling Fu,Jinrong Huo,Chenxu Zhao,Xiuyuan Li,Yan Song,Sumin Wang. Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2（111） surface: A DFT study[J]. 中国化学快报, 2022, 33(1): 527-532. DOI: 10.1016/j.cclet.2021.05.072 |
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| 作者姓名： | Chaozheng He Risheng Sun Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song Sumin Wang |
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| 作者单位： | 1. Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University;2. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University;3. College of Resources and Environmental Engineering, Tianshui Normal University;4. School of Sciences, Xi'an Technological University |
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| 基金项目： | funded by the Natural Science Foundation of China (No. 21603109)；;the Henan Joint Fund of the National Natural Science Foundation of China (No. U1404216)；;the Scientific Research Program Funded by Shaanxi Provincial Education Department (No. 20JK0676)； |
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| 摘 要： | To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables, it is very critical to develop more efficient,controllable, and highly sensitive catalytic materials. In our work, we proposed that nitric oxide（NO）, as a supplement to N2 for the synthesis of ammonia, which is equipped with a lower barrier. And the study highlighted the potential of CeO2（111） nanosheets with La doping a...
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| 收稿时间： | 2021-01-29 |
Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study |
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| Chaozheng He,Risheng Sun,Ling Fu,Jinrong Huo,Chenxu Zhao,Xiuyuan Li,Yan Song,Sumin Wang. Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study[J]. Chinese Chemical Letters, 2022, 33(1): 527-532. DOI: 10.1016/j.cclet.2021.05.072 |
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| Authors: | Chaozheng He Risheng Sun Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song Sumin Wang |
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| Affiliation: | 1. Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi''an Technological University, Xi''an 710021, China;2. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi''an Technological University, Xi''an 710021, China;3. College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China;4. School of Sciences, Xi''an Technological University, Xi''an 710021, China |
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| Abstract: | To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables, it is very critical to develop more efficient, controllable, and highly sensitive catalytic materials. In our work, we proposed that nitric oxide (NO), as a supplement to N2 for the synthesis of ammonia, which is equipped with a lower barrier. And the study highlighted the potential of CeO2 (111) nanosheets with La doping and oxygen vacancy (OV) as a high-performance, controllable material for NO capture at the site of Vo site, and separation the process of hydrogenation. We also reported that the Eads of -1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e| and O increasing of 0.17|e| at the most active site of reduction-OV predicted. It is worth noting that ΔG of NORR (NO reduction reaction) shows good performance (thermodynamically spontaneous reaction) to synthesize ammonia and water at room temperature in the theoretical calculation. |
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