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

doi:10.1007/s40242-021-1271-7

高等学校化学研究 ›› 2022, Vol. 38 ›› Issue (4): 1025-1031.doi: 10.1007/s40242-021-1271-7

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

SONG Weiyu, LV Xintong, GAO Yang, WANG Lu

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

收稿日期:2021-07-15 修回日期:2021-10-15 出版日期:2022-08-01 发布日期:2021-11-04
通讯作者: SONG Weiyu E-mail:songwy@cup.edu.cn
基金资助:
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).

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

SONG Weiyu, LV Xintong, GAO Yang, WANG Lu

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

Received:2021-07-15 Revised:2021-10-15 Online:2022-08-01 Published:2021-11-04
Contact: SONG Weiyu E-mail:songwy@cup.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: TiO₂, Single-atom catalyst, Photocatalysis, Density functional theory

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.

Key words: TiO₂, Single-atom catalyst, Photocatalysis, Density functional theory

SONG Weiyu, LV Xintong, GAO Yang, WANG Lu. Photocatalytic HER Performance of TiO₂-supported Single Atom Catalyst Based on Electronic Regulation:A DFT Study[J]. 高等学校化学研究, 2022, 38(4): 1025-1031.

SONG Weiyu, LV Xintong, GAO Yang, WANG Lu. Photocatalytic HER Performance of TiO₂-supported Single Atom Catalyst Based on Electronic Regulation:A DFT Study[J]. Chemical Research in Chinese Universities, 2022, 38(4): 1025-1031.

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

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

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