| Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia |
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| 作者姓名： | Chaozheng He Jia Wang Ling Fu Chenxu Zhao Jinrong Huo |
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| 作者单位： | 1. Institute of Environment and Energy Catalysis, Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University;2. College of Resources and Environmental Engineering, Tianshui Normal University;3. 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： | Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MBenes) in nitric oxide electroreduction reaction(NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrog...
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| 收稿时间： | 8 August 2021 |
Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia |
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| Chaozheng He,Jia Wang,Ling Fu,Chenxu Zhao,Jinrong Huo.Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia[J].Chinese Chemical Letters,2022,33(2):1051-1057. |
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| Institution: | 1. Institute of Environment and Energy Catalysis, 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. College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China;3. School of Sciences, Xi''an Technological University, Xi''an 710021, China |
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| Abstract: | Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides (MBenes) in nitric oxide electroreduction reaction (NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrogen protons during the hydrogenation process, and the overpotential in the electrocatalytic ammonia synthesis process. As a result, MnB exhibited the most favorable catalytic performance according to the associative pathways, which is thermodynamically performed spontaneously, and WB has a minimum overpotential of 0.37 V vs. RHE in the process of ammonia production according to the dissociative pathway. Overall, our work is the first to explore the electrocatalytic NO through the dissociative mechanism to synthesize ammonia in-depth and proves that MBenes are efficient NO electrocatalytic ammonia synthesis catalysts. These research results provide a new direction for the development of electrocatalytic ammonia synthesis experimentally and theoretically. |
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