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Bilayer MoSe2/HfS2 Nanocomposite as a Potential Visible-Light-Driven Z-Scheme Photocatalyst

School of Physical Science and Technology, Southwest University, Chongqing 400715, China
School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China
Key Laboratory of Luminescent and Real-Time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China
Authors to whom correspondence should be addressed.
Nanomaterials 2019, 9(12), 1706;
Received: 29 October 2019 / Revised: 10 November 2019 / Accepted: 25 November 2019 / Published: 28 November 2019
(This article belongs to the Section Nanocomposite Materials)
Visible-light-driven photocatalytic overall water splitting is deemed to be an ideal way to generate clean and renewable energy. The direct Z-scheme photocatalytic systems, which can realize the effective separation of photoinduced carriers and possess outstanding redox ability, have attracted a huge amount of interest. In this work, we have studied the photocatalytic performance of the bilayer MoSe2/HfS2 van der Waals (vdW) heterojunction following the direct Z-scheme mechanism by employing the hybrid density functional theory. Our calculated results show that the HfS2 and MoSe2 single layers in this heterojunction are used for the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), respectively. The charge transfer between the two layers brought about an internal electric field pointing from the MoSe2 layer to the HfS2 slab, which can accelerate the separation of the photoinduced electron–hole pairs and support the Z-scheme electron migration near the interface. Excitingly, the optical absorption intensity of the MoSe2/HfS2 heterojunction is enhanced in the visible and infrared region. As a result, these results reveal that the MoSe2/HfS2 heterojunction is a promising direct Z-scheme photocatalyst for photocatalytic overall water splitting. View Full-Text
Keywords: MoSe2/HfS2; direct Z-scheme; photocatalytic water splitting; hybrid functional study MoSe2/HfS2; direct Z-scheme; photocatalytic water splitting; hybrid functional study
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Wang, B.; Wang, X.; Wang, P.; Yang, T.; Yuan, H.; Wang, G.; Chen, H. Bilayer MoSe2/HfS2 Nanocomposite as a Potential Visible-Light-Driven Z-Scheme Photocatalyst. Nanomaterials 2019, 9, 1706.

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