Construction of Direct Z-Scheme WSe <sub>2</sub> /HfZrCO <sub>2</sub> Heterostructure and First-Principles Investigation on Its Photocatalytic Properties for Water Splitting
Water splitting for hydrogen production is a promising pathway for alleviating the increasingly severe problems of the energy crisis and environmental pollution, and photocatalysts play a key role in it. Due to their unique structure and electron transport properties, two-dimensional Z-scheme heterostructures have shown great potential in the field of water splitting photocatalysis. In this paper, we designed several direct Z-scheme van der Waals (vdW) WSe2/HfZrCO2 heterostructures by stacking WSe2 and HfZrCO2 monolayers together. By first-principles calculations, the stability, electronic and optical properties, and photocatalytic water splitting mechanism of the designed heterostructure were studied in detail. The results demonstrate that the designed F’-HS is a very promising Z-scheme heterostructured photocatalyst for water splitting.
Authors
- Yi Yang (ORCID: https://orcid.org/0000-0002-4091-8532)
- Jianling Zhao
- Luogang Xie (ORCID: https://orcid.org/0000-0002-4503-5683)
- Xuerui Cheng
- Yifan Ma
- Feng Guo (ORCID: https://orcid.org/0000-0003-2830-4586)
- Shiquan Feng
- Xiaodong Li
- Chaosheng Yuan
Institutions
- Liaocheng University (CN)
- Zhengzhou University of Light Industry (CN)
- Sichuan University (CN)
- Henan University of Technology (CN)
- Institute of Molecular Functional Materials (CN)
- Advanced Energy Materials (United States) (US)
Publication Details
- Journal
- The Journal of Physical Chemistry C
- Published
- 2025-12-25
- DOI
- https://doi.org/10.1021/acs.jpcc.5c06428
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00