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Two-Dimensional Ti2CO2/CrSSe Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting

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Abstract

In the field of photocatalytic water splitting, the direct Z-scheme heterostructure is regarded as a promising photocatalyst configuration. In this paper, we use density functional theory to predict the Ti2CO2/CrSSe heterostructure as a potential direct Z-scheme heterojunction photocatalyst and investigate its electronic, optical, and heterojunction interface properties. The results show that the Ti2CO2/CrSSe heterojunction has a strong electrostatic attraction between the electrons in the conduction band of Ti2CO2 and the holes in the valence band of CrSSe due to the small interlayer band gap, which can realize the rapid interlayer electron-hole (e−–h+) recombination. The redistribution of charge results in a built-in electric field that prevents unwanted electron and hole migration. In addition, the Ti2CO2/CrSSe van der Waals (vdW) heterojunction exhibits excellent light absorption, and its redox ability has been improved. These properties indicate that Ti2CO2/CrSSe heterostructure is a promising photocatalyst.

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Acknowledgements

This work was supported by the Technology Coordination Innovation Project of Shaanxi province under Grant (No. S2018-ZC-PT-0024).

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Authors and Affiliations

  1. Xi’an University of Technology, Xi’an, China

    Jiameng Cao, Xianbin Zhang, Shihan Zhao, Haohao Ma & Xiaoyue Lu

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  1. Jiameng Cao
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  2. Xianbin Zhang
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  3. Shihan Zhao
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  4. Haohao Ma
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  5. Xiaoyue Lu
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Correspondence to Xianbin Zhang.

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Cao, J., Zhang, X., Zhao, S. et al. Two-Dimensional Ti2CO2/CrSSe Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting. Catal Lett 152, 2564–2574 (2022). https://doi.org/10.1007/s10562-021-03842-y

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