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High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction

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The construction of an environmentally friendly and efficient photocatalyst for water splitting and hydrogen evolution can effectively alleviate the pressure of current energy consumption and environmental pollution. Herein, by using first-principles calculations, the MoSiGeN4/SiC heterojunction was studied as a potential photocatalyst. According to different stacking methods, 12 kinds of configurations of such heterojunction with high symmetry were constructed, among which four kinds show excellent stability and hence were further studied. The results show that such heterojunction is Z-scheme heterojunction, which not only has good light absorption efficiency, but also shows excellent performance of photocatalytic water splitting for hydrogen evolution. In addition, one of the stable configurations shows better photocatalytic hydrogen evolution performance than precious metal catalyst Pt, and the Gibbs free energy is only −0.039 eV. It is expected to prepare a hydrogen evolution catalyst with excellent performance. Further, the possible mechanism responsible for the excellent properties of MoSiGeN4/SiC heterojunction in photocatalysis has been revealed. Our research further enriches the theoretical research genealogy of MA2X4 family materials and guides the direction for further rational design of photocatalysts.

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Schematic diagrams of all studied configurations, catalytic mechanism and HER performance characterization.

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Acknowledgments

This work was financially supported by the Jiangxi Provincial Natural Science Foundation (Grant Nos. 20202ACBL211004, 20212BAB201013, 2019BAB206019) and the Science and Technology Planning Project of Ganzhou City.

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Authors and Affiliations

  1. Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, 330013, China

    Xin Huang, Liang Xu, Bin Xiao & Liangxing Li

  2. Centre for Infrastructure Engineering, School of Engineering, Design and Built Environment, Western Sydney University, Penrith, NSW, 2751, Australia

    Kejun Dong

  3. School of Chemistry and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou, 341000, China

    Kai Yang

  4. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha, 410082, China

    Liang Xu & Ling-Ling Wang

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  1. Xin Huang
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  2. Liang Xu
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  3. Bin Xiao
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Huang, X., Xu, L., Xiao, B. et al. High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction. J Mater Sci 57, 16404–16417 (2022). https://doi.org/10.1007/s10853-022-07601-1

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