Zi Tao Zhu, Bo Wei Zhou, Zheng Dong Sun, Jia Xin Ma, Xiao Wang and Meng Zhang
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引用次数: 0
Abstract
Bismuth halogenoxide (BiOX)-based heterojunctions have garnered considerable attention recently due to their potential to enhance photocatalytic performance. However, the predominant focus on II-type heterojunctions has posed challenges in achieving the requisite band edge positions for efficient water splitting. In this investigation, stable van der Waals SbPO4/BiOClxBr1−x heterojunctions were constructed theoretically by using density-functional theory (DFT). Our findings demonstrate that SbPO4 can modulate the formation of Z-scheme heterojunctions with BiOClxBr1−x. The structural properties of BiOX were preserved, while reaching excellent photocatalytic capabilities with high redox capacities. Further investigation unveiled that the band edge positions of the heterojunctions fully satisfy the oxidation–reduction potential of water. Moreover, these heterojunctions exhibit notable absorption efficiency in the visible range, with absorption increasing as x decreases. Our research provides valuable theoretical insights for the experimental synthesis of high-performance BiOX-based photocatalysts for water splitting, leveraging the unique properties of SbPO4. These insights contribute to the advancement of clean energy technology.
期刊介绍:
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.