Mo Cluster Support on C2N as a Highly-efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction |
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Authors: | Yuke Chen Prof Dr Ming Zhao Prof Dr Zhili Wang Prof Dr Qing Jiang |
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Institution: | Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun, 130022 China |
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Abstract: | The conversion of nitrogen to ammonia by electrocatalysis under mild conditions is a valuable research direction, which has been a sustainable alternative to the traditional Haber-Bosch method. However, the conversion remains a huge challenge in chemistry at this time. In this work, the density functional theory (DFT) is used to study the electrocatalytic nitrogen reduction reaction (NRR) performance of Mo12 clusters on C2N monolayer (Mo12−C2N). It is found that the diversity of active sites of the Mo12 cluster provides favorable reaction paths for intermediates, which reduces reaction barrier of NRR. Mo12−C2N shows excellent NRR performances with limiting potentials of −0.26 V vs. reversible hydrogen electrode (RHE). |
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Keywords: | C2N monolayer density functional calculations electrocatalysis Mo12 clusters nitrogen reduction reaction |
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