Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study

Literature Information

Publication Date 2019-01-09
DOI 10.1039/C8CP06960C
Impact Factor 3.676
Authors

Yi Luo, Sake Wang, Kai Ren, Jyh-Pin Chou, Jin Yu, Zhengming Sun, Minglei Sun


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Abstract

We performed first-principles calculations of the structural, electronic, and optical properties of heterostructures which consist of transition metal dichalcogenides MX2 (M = Mo, W; X = S) stacked with Mg(OH)2. All the heterostructures are formed by van der Waals forces. The MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures were found to be semiconductors with indirect bandgaps and possess intrinsic type-II band alignment. In particular, a comparison of the band edge positions with the redox potential of water indicates that the heterostructures are potential photocatalysts for water splitting, enabling water reduction on the MX2 layer and water oxidation on the Mg(OH)2 layer. Moreover, the photogenerated charges will be effectively separated in the presence of a large built-in electric field across the interface. In addition, all of the MX2/Mg(OH)2 heterostructures show strong optical absorption in the visible and infrared regions, indicating their promise for application in photocatalytic water splitting.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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