Investigation on photocatalytic mechanism of graphitic SiC (g-SiC)/MoS2 van der Waals heterostructured photocatalysts for overall water splitting
Literature Information
Xu Gao, Yanqing Shen, Yanyan Ma, Shengyao Wu, Zhongxiang Zhou
Two-dimensional MoS2-based heterostructures have been given great attention due to their excellent properties. In this work, using first-principles calculations, the photocatalytic performances for overall water splitting and the photocatalytic mechanism of graphitic SiC (g-SiC)/MoS2 van der Waals heterostructures (vdWHs) have been deeply studied compared with the previous report. We align common type-II band edges for the g-SiC/MoS2 vdWH in different configurations, which demonstrates that the reduction and oxidation reactions are conducted on different parts in the g-SiC/MoS2 vdWHs. Besides, the built-in electric field induced by the charge transfer at the interface region can be used to hinder photogenerated e−/h+ from recombining, which is advantageous to the availably enhanced carrier mobility and extended lifetimes. More meaningfully, the g-SiC/MoS2 vdWHs all have considerable optical absorption as high as 105 cm−1 in the visible zone and enhanced absorption capacity in contrast to the separate g-SiC and MoS2 monolayers. Furthermore, owing to the contribution of built-in electric field, the g-SiC/MoS2 vdWH in diverse patterns can be used as an outstanding photocatalyst even under near-infrared light with high efficiency. Overall, these findings predict a promising application prospective for the g-SiC/MoS2 vdWHs as extraordinary photocatalysts for overall water splitting reactions, suggesting the valuable significance in the fields of hydrogen production and energy conversion.
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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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