Citation: Hongfei Yin, Mengling Hong, Jinyang Zhang, Wentao Wang, Wei Chen, Guozhi Wu. Oxygen vacancy-mediated 2D/2D Bi₂MoO₆/Bi₂O₂S S-scheme heterojunctions for efficient CO₂ photoreduction[J]. Acta Physico-Chimica Sinica, ;2026, 42(9): 100332. doi: 10.1016/j.actphy.2026.100332 shu

Oxygen vacancy-mediated 2D/2D Bi₂MoO₆/Bi₂O₂S S-scheme heterojunctions for efficient CO₂ photoreduction

Hongfei Yin ^{1, 3,,} ,
Mengling Hong ¹ ,
Jinyang Zhang ² ,
Wentao Wang ^2,, ,
Wei Chen ⁴ ,
Guozhi Wu ^1,,

1.
School of Materials and Environmental Engineering, Chizhou University, Chizhou 247000, Anhui Province, China
2.
Guizhou Provincial Key Laboratory of Critical Materials and Devices for Solid-State Batteries, Guizhou Provincial Key Laboratory of Computational Nanomaterial Science, Guizhou Education University, Guiyang 550018, Guizhou Province, China
3.
School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, Shandong Province, China
4.
School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, Zhejiang Province, China

Corresponding author: Hongfei Yin, yinhf@czu.edu.cn Wentao Wang, wtwang@gznc.edu.cn Guozhi Wu, allen_0688@163.com
Received Date: 15 April 2026
Revised Date: 26 May 2026
Accepted Date: 27 May 2026

The efficient reduction of CO₂ through photocatalysis to produce value-added chemicals faces considerable difficulties, particularly in relation to the charge separation and transfer kinetics of photocatalysts, along with the thermodynamics of the CO₂ reduction process. Herein, we present a rational design of oxygen vacancy-mediated 2D/2D Bi₂MoO₆/Bi₂O₂S S-scheme heterojunctions via an in situ hydrothermal sulfidation strategy, where partial S²⁻ substitution for [MoO₄]²⁻ forms a tightly bonded heterointerface and induces oxygen vacancies, as evidenced by X-ray photoelectron spectroscopy (XPS) and electron paramagnetic resonance (EPR) tests. Density functional theory (DFT) calculations reveal that the oxygen vacancy-mediated Bi₂MoO₆/Bi₂O₂S S-scheme heterojunction significantly lowers the energy barrier of ^*COOH formation rate-determining step, which in turn enhances the thermodynamics of CO₂ photoreduction. Consequently, the Bi₂MoO₆/Bi₂O₂S heterojunctions, especially BMOS5, possessed the highest CO yield of 11.01 μmol g⁻¹ h⁻¹, corresponding to 2.82 and 3.40 times the yields of bare BMO and BOS. Based on in situ XPS, band edge determination, and DFT calculations, the S-scheme charge transfer pathway was verified. The findings provide a viable pathway toward developing high-performance S-scheme heterojunctions with tailored defects for solar-driven CO₂ reduction.
- S-scheme heterojunctions,
- CO₂ photoreduction,
- Charge separation and transfer kinetics,
- Density functional theory
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Oxygen vacancy-mediated 2D/2D Bi2MoO6/Bi2O2S S-scheme heterojunctions for efficient CO2 photoreduction

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通讯作者: 陈斌, bchen63@163.com

Oxygen vacancy-mediated 2D/2D Bi₂MoO₆/Bi₂O₂S S-scheme heterojunctions for efficient CO₂ photoreduction