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Photocatalytic HER Performance of TiO2-supported Single Atom Catalyst Based on Electronic Regulation: A DFT Study

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Abstract

Hydrogen is a kind of sustainable clean energy. Sunlight-driven hydrogen evolution reaction(HER) from water splitting assisted by photocatalysts is very crucial for developing clean energy technologies. Single-atom catalysts, such as atomically dispersed Pt on anatase(Pt1/TiO2) have exhibited excellent photocatalytic HER performance. However, the role of a single atom is still elusive. The mechanism of photocatalytic HER of TiO2-supported noble metal single-atom catalysts has been studied. The supported single-atom Pt could narrow the bandgap of TiO2, enhance the optical absorption properties, and promote the transfer of the excited electrons. Excited electrons do not participate in the process of O-H cleavage, but can participate in the process of proton reduction and greatly reduce the hydrogen evolution energy barrier. Therefore, the hydrogen evolution energy can be used as a descriptor to evaluate the activity of TiO2-supported single-atom catalysts. The activity of hydrogen evolution is found to be related to the number of d-band electrons of the single noble atom on M1/TiO2(M=Pd, Pt, Rh, Ir). The increase of the number of d electrons in the single atom could reduce the hydrogen evolution energy and promote the hydrogen evolution process.

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Acknowledgements

This work was supported by the Natural Science Foundation of the China University of Petroleum, Beijing(No.ZX20200079) and the National Natural Science Foundation of China(No.21503273).

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Authors and Affiliations

  1. State Key Laboratory of Heavy Oil Processing, College of Science, China University of Petroleum-Beijing, Beijing, 102249, P. R. China

    Weiyu Song, Xintong Lv, Yang Gao & Lu Wang

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  1. Weiyu Song
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  2. Xintong Lv
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  3. Yang Gao
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  4. Lu Wang
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Correspondence to Weiyu Song.

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The authors declare no conflicts of interest.

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Song, W., Lv, X., Gao, Y. et al. Photocatalytic HER Performance of TiO2-supported Single Atom Catalyst Based on Electronic Regulation: A DFT Study. Chem. Res. Chin. Univ. 38, 1025–1031 (2022). https://doi.org/10.1007/s40242-021-1271-7

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