Yeoh, K. H. and Chew, K. -H. and Yoon, T. L. and Chang, Y. H. R. and Ong, D. S. (2021) A first-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst. Physical Chemistry Chemical Physics, 23 (42). pp. 24222-24232. ISSN 1463-9076, DOI https://doi.org/10.1039/d1cp03565g.
Full text not available from this repository.Abstract
Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waals (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically stacked 2D NbSe2H and graphene-like ZnO (g-ZnO). Depending on the stacking orders, we identified two configurations that have high binding energies with an energy band gap of >2.6 eV. These 2D systems form a type-II heterostructure which enables the separation of photoexcited electrons and holes. The presence of a strong electrostatic potential difference across the 2D NbSe2H and g-ZnO interface is expected to suppress the electron-hole recombination leading to an enhancement in the efficiency of the photocatalytic activity. Our study also shows that the 2D NbSe2H/g-ZnO vdW heterostructure has good thermodynamic properties for water splitting. Furthermore, the optical absorption of the 2D NbSe2H/g-ZnO vdW heterostructure extends into the visible light region. Our results suggest that the 2D NbSe2H/g-ZnO vdW heterostructure is a promising photocatalytic material for water splitting.
| Item Type: | Article |
|---|---|
| Funders: | Ministry of Higher Education & Scientific Research (MHESR) FP044-2021, Ministry of Higher Education (MoHE) (FRGS/1/2021/STG07/UM/02/1) |
| Uncontrolled Keywords: | Photocatalyst; Water splitting; Photocatalytic material |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 24 Feb 2022 04:29 |
| Last Modified: | 24 Feb 2022 04:29 |
| URI: | http://eprints.um.edu.my/id/eprint/26812 |
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