Phosphorus-based metal-free Z-scheme 2D van der Waals heterostructures for visible-light photocatalytic water splitting: a first-principles study

Literature Information

Publication Date 2020-03-30
DOI 10.1039/D0CP00637H
Impact Factor 3.676
Authors

Junyu Lang


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Abstract

Direct splitting of water over semiconductors under sunlight irradiation would be a promising approach for hydrogen production and solar energy utilization. In this work, BlueP/PN with a 2D van der Waals (vdW) heterostructure is proposed as a novel catalyst for the Z-scheme photocatalytic system. Its electronic structures, optical properties, and combined configuration were systematically evaluated by hybrid density functional theory (DFT) calculations. It was revealed that the 2D vdW heterostructure of BlueP/PN can play an important role in water splitting under visible light irradiation. This predicts a novel design of P-based vdW heterostructures for efficient photocatalysts.

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DOI: 10.1039/C8CP91754J

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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