期刊
APPLIED SURFACE SCIENCE
卷 544, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148842
关键词
Bilayer heterojunction; MoTe2; Photocatalytic water splitting; Direct Z-scheme; Hybrid density functional study
类别
资金
- National Natural Science Foundation of China [11875226]
- Natural Science Foundation of Chongqing [cstc2020jcyj-msxmX0025]
- Fundamental Research Funds for the Central Universities [XDJK2020C058]
Novel MoTe2/XS2 heterostructures with stable and efficient carrier separation capabilities for photocatalytic water splitting were designed and studied in this work. These nanocomposites show enhanced photocatalytic performance in the visible light region, paving the way for the development of efficient MoTe2-based photocatalysts in the future.
The photocatalytic water splitting to produce hydrogen has been extensively investigated as one of the most promising means for solving the global energy crisis and environmental problem. In this work, we have designed bilayer two dimensional (2D) van der Waals (vdW) MoTe2/XS2 (X = Hf,Sn,Zr) heterostructures and studied their electronic, optical properties and photocatalytic activities. According to the hybrid density functional computations, these heterojunctions have been found to be stable and potential candidates for direct Z-scheme photocatalysts, where MoTe2 and XS2 layers can be used for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Compared with the MoTe2 and XS2 monolayers, MoTe2/XS2 (X = Hf,Sn, Zr) heterostructures with internal electric fields can achieve high-efficiency carriers separation. Meanwhile, these nanocomposites with narrower bandgaps are able to make the best of the sunlight even in the visible light (VIS) region, which is good for enhancing the photocatalytic performance. Therefore, these results have paved the way for exploring efficient MoTe2-based photocatalysts for overall water splitting.
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