期刊
NANOSCALE
卷 13, 期 6, 页码 3627-3632出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0nr08203a
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资金
- NSFC [11774173, 51790492, 51522206]
- NSF of Jiangsu Province [BK20170831]
- Fundamental Research Funds for the Central Universities [30915011203, 30918011334]
- Tianjin Supercomputer Centre
- Shanghai Supercomputer Center
The research explores the potential of using two-dimensional boron chalcogenides as photocatalysts, with B2Se3 and B2Te3 showing ideal energy levels for water splitting reactions. Additionally, a bilayer van der Waals heterostructure consisting of B2Te3/B2Se3 is found to have the greatest potential for two-step photo-excitation for the water splitting reaction.
Finding photocatalysts that fully utilize the visible solar light to split water into hydrogen and oxygen has been a challenging problem for a long time. In this regard, compared to traditional three-dimensional materials, graphene-like two-dimensional materials offer many advantages such as ultra-high surface area for photochemical reactions and minimal migration distance for carriers. Herein, using density functional theory (DFT), we examine the potential of a new series of two-dimensional boron chalcogenides, B2X3 (X = S, Se, Te) as candidates for such photocatalysts. We show that B2Se3 and B2Te3 possess the ideal energy levels for photon excitation for both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Furthermore, a bilayer van der Waals heterostructure consisting of B2Te3/B2Se3 is found to have the greatest potential for two-step photo-excitation for water splitting reaction. Our results can stimulate the synthesis of new two dimensional materials for photocatalysis.
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