1. Photocatalytic splitting of water on g-C3N4-based single-atom Pt catalysts with stable "sandwich" structure: a combined first principles and semi-empirical investigation.
- Author
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Yang, Cheng, Yan, Jinren, Wu, Jiang, Li, Rujie, and Liu, Qingju
- Abstract
Solar-to-hydrogen energy conversion is a promising strategy to solve environmental pollution and energy crisis by utilizing photocatalytic water splitting. In this work, a "sandwich" structure of g-C
3 N4 -based single-atom platinum (Pt) catalyst for photocatalytic water splitting is proposed and investigated using a combined first principles and semi-empirical study method. The calculation results indicate that, without any co-catalyst, the photogenerated holes in the valence band of BL-g-C3 N4 cannot oxidize H2 O to O2 , and its oxygen evolution reaction (OER) performance is not better than that of the pristine monolayer g-C3 N4 . Significantly, the photogenerated holes in the valence band of the "sandwich"-structured photocatalyst g-C3 N4 –Pt1 –g-C3 N4 can oxidize H2 O to O2 without any co-catalyst. That is, the OER performance of g-C3 N4 –Pt1 –g-C3 N4 is better than that of the pristine g-C3 N4 and the pristine bilayer-g-C3 N4 (BL-g-C3 N4 ). However, it can be found that the introduction of single Pt atom confinement in the BL-g-C3 N4 cannot effectively reduce hydrogen evolution reaction (HER) energy barrier or improve the hydrogen evolution kinetics of BL-g-C3 N4 . In other words, the introduction of the confined single Pt atom in the BL-g-C3 N4 not only fails to improve HER performance of BL-g-C3 N4 , but deteriorates HER catalytic performance of BL-g-C3 N4 . These findings provide some theoretical insights for engineers to prepare photocatalysts with higher activity and stability. [ABSTRACT FROM AUTHOR]- Published
- 2024
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