Citation: Chengcheng Yuan, Wei Xia, Jun Wang, Xiaofeng Zhu, Yong Zhang, Bicheng Zhu, Jiaguo Yu. A dual-functional single-atom modified SnS₂/CdS S-scheme photocatalyst for synergistic hydrogen production and lactic acid oxidation: A DFT study[J]. Acta Physico-Chimica Sinica, ;2026, 42(6): 100244. doi: 10.1016/j.actphy.2026.100244 shu

A dual-functional single-atom modified SnS₂/CdS S-scheme photocatalyst for synergistic hydrogen production and lactic acid oxidation: A DFT study

Chengcheng Yuan ¹ ,
Wei Xia ^1,, ,
Jun Wang ² ,
Xiaofeng Zhu ² ,
Yong Zhang ³ ,
Bicheng Zhu ^1,2,, ,
Jiaguo Yu ^1,,

1.
Laboratory of Solar Fuel, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430078, Hubei Province, China;
2.
State Key Laboratory of Environment-Friendly Energy Materials, School of Materials and Chemistry, Southwest University of Science and Technology, Mianyang 621010, Sichuan Province, China;
3.
School of Advanced Materials and Green Chemical Engineering, Hubei Engineering Research Center for Chemical Additives of Polymer Materials, Hubei Polytechnic University, Huangshi 435003, Hubei Province, China

Corresponding author: Wei Xia, Bicheng Zhu, Jiaguo Yu,
Received Date: 2 January 2026
Revised Date: 10 January 2026
Accepted Date: 15 January 2026

Designing efficient S-scheme photocatalysts for simultaneous H₂ evolution and organic oxidation is highly desirable for sustainable energy conversion. Herein, a novel SnS₂/CdS S-scheme heterojunction loaded with transition metal single atoms (TM = Pt, Pd, Au) was constructed. Systematic density functional theory (DFT) calculations are performed to investigate the geometric structure, electronic properties, and the mechanisms of surface H adsorption and lactic acid (LA) oxidation reactions. The results reveal that in the heterojunction, electrons transfer from CdS to SnS₂ through interfacial Cd-S bonds, forming a stable composite structure, while the TM single atoms are stabilized by forming TM-S bonds with surface S atoms. The incorporation of TM atoms enhances the interfacial electron transfer. Notably, the TM atoms anchored on the CdS surface effectively modulate the p-band center of neighboring S atoms, thereby weakening the S-H bond and optimizing the H adsorption-desorption equilibrium. Concurrently, those on the SnS₂ surface enhance the adsorption energy of LA and reduce the energy barrier of the rate-determining step in the dehydrogenation oxidation process. This work demonstrates that the strategic placement of single atoms on different components of an S-scheme heterojunction can synergistically enhance both the reduction and oxidation half-reactions, offering profound insights for the rational design of high-performance single-atom-loaded S-scheme photocatalytic systems for cooperative H₂ production and value-added chemical synthesis.
- S-scheme heterojunctions,
- Metal single atoms,
- Electron transfer,
- Hydrogen adsorption,
- Lactic acid oxidation
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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

A dual-functional single-atom modified SnS2/CdS S-scheme photocatalyst for synergistic hydrogen production and lactic acid oxidation: A DFT study

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通讯作者: 陈斌, bchen63@163.com

A dual-functional single-atom modified SnS₂/CdS S-scheme photocatalyst for synergistic hydrogen production and lactic acid oxidation: A DFT study