Efficient photocatalytic hydrogen evolution and CO2 reduction by HfSe2/GaAs3 and ZrSe2/GaAs3 heterostructures with direct Z-schemes

文献情報

出版日 2023-03-01

DOI 10.1039/D2CP05902A

インパクトファクター 3.676

著者

Xue-Qing Wan, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma

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要旨

The elaborate configuration of the heterostructure is crucial and challenging to achieve high solar-to-hydrogen efficiency or CO2 reduction efficiency . Here, we predict two heterostructures composed of HfSe2, ZrSe2, and GaAs3 monolayers. The maximum of 42.71%/35.12% with the heterostructures can be reached with the perfect match between the bandgap and band edges. The configurations of the heterostructures are discovered from 12 possible stacking types of the three monolayers. The formation energy, potentials of band edges, carrier mobilities, and optical absorption were used to identify the feasibility of the CO2 reduction reaction (CO2RR), the hydrogen evolution reaction (HER), and the oxygen evolution reaction (OER). The and based on overpotentials and bandgaps and the Gibbs free energies (ΔGs) are evaluated to quantificationally access the photocatalytic performance of the constructed heterostructures. The results demonstrate that high can be obtained for the solar photocatalytic Z-schemes with the HfSe2/GaAs3 and ZrSe2/GaAs3 heterostructures, and these values can be further enhanced through strain engineering. Moreover, small changes in ΔGs were observed for HER, OER, and CO2RR. Therefore, the two heterostructures have excellent performance in photocatalytic hydrogen evolution and CO2 reduction. The results of the electronic properties revealed that the delicate matching of the projected band edges of the monolayers in the heterostructures is responsible for the high photocatalytic performance.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.