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Ru-doped phosphorene for electrochemical ammonia synthesis

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Abstract

The electrochemical ammonia synthesis has attracted increasing attention due to its energy saving characteristics. However, developing novel electrocatalysts and their mechanism remain great challenges. Here, several transition metal (TM) atoms doped on phosphorene were studied as N2 fixation electrocatalysts by using density functional theory (DFT) calculations. The results demonstrate that single Ru atom doped phosphorene shows an excellent catalytic activity for ammonia synthesis via the enzymatic pattern. A small overpotential of 0.696 V is achieved for this process. The effect of oxidation in the catalyst was also discussed in our work. Oxidation deactivates the catalyst, which should be avoided in the experiment. Our outcomes offer a novel perspective for single-atom catalytic ammonia synthesis with phosphorene as a substrate.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (Nos. 51302079, 51702138 and 51403193), the Natural Science Foundation of Hunan Province (No. 2017JJ1008) and the Key Research and Development Program of Hunan Province of China (No. 2018GK2031).

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Authors and Affiliations

  1. Advanced Catalytic Engineering Research Center of the Ministry of Education, School of Physics and Electronics, Hunan University, Changsha, 410082, China

    Jian-Dong Liu, Zeng-Xi Wei & Jian-Min Ma

  2. Centre for Clean Environment and Energy, Gold Coast Campus, Griffith University, Gold Coast, QLD 4222, Australia

    Yu-Hai Dou

  3. Key Laboratory of Materials Processing and Mold (Zhengzhou University), Ministry of Education, Zhengzhou University, Zhengzhou, 450002, China

    Yue-Zhan Feng

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  1. Jian-Dong Liu
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Correspondence to Jian-Min Ma.

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Liu, JD., Wei, ZX., Dou, YH. et al. Ru-doped phosphorene for electrochemical ammonia synthesis. Rare Met. 39, 874–880 (2020). https://doi.org/10.1007/s12598-020-01451-z

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