Citation: Xiangyu Xu, Jing Zhang, Lijing Wang, Yongya Zhang, Xuefei Li, Bangyu Xiong, Junkai Zhang, Yushan Liu, Jizhou Jiang. N-Pd bond induced interface engineering of MoO₃ for efficient photocatalytic CO₂ reduction[J]. Chinese Chemical Letters, ;2026, 37(12): 112511. doi: 10.1016/j.cclet.2026.112511 shu

N-Pd bond induced interface engineering of MoO₃ for efficient photocatalytic CO₂ reduction

Xiangyu Xu ^{a, b} ,
Jing Zhang ^b ,
Lijing Wang ^{b, *,} ,
Yongya Zhang ^b ,
Xuefei Li ^b ,
Bangyu Xiong ^b ,
Junkai Zhang ^d ,
Yushan Liu ^{a, *,} ,
Jizhou Jiang ^{c, *,}

a.
Henan Key Laboratory of Crystalline Molecular Functional Materials, Henan International Joint Laboratory of Tumor Theranostical Cluster Materials, Green Catalysis Center, and College of Chemistry, Zhengzhou University, Zhengzhou 450001, China
b.
Henan Engineering Center of New Energy Battery Materials, Henan D&A Engineering Center of Advanced Battery Materials, College of Chemistry and Chemical Engineering, Shangqiu Normal University, Shangqiu 476000, China
c.
School of Materials Science and Engineering, State Key Laboratory of Green and Efficient Development of Phosphorus Resources, Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education, Key Laboratory of Green Chemical Engineering Process of Ministry of Education, Hubei Key Laboratory of Plasma Chemistry and Advanced Materials, Novel Catalytic Materials of Hubei Engineering Research Center, Wuhan Institute of Technology, Wuhan 430205, China
d.
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, China

wanglijing1989@126.com

liuyushan@zzu.edu.cn

027wit@163.com

Received Date: 7 December 2025
Revised Date: 5 February 2026
Accepted Date: 8 February 2026
Available Online: 9 February 2026

Figures(6)

Developing highly efficient and stable photocatalysts is of utmost significance for realizing solar-driven CO₂ reduction. In this research, a palladium (Pd) nanocluster-decorated nitrogen-doped molybdenum dioxide (MoO₂-N-Pd) composite was successfully synthesized. Systematic characterizations demonstrated that Pd nanoclusters were evenly anchored onto MoO₃-N nanosheets, triggering a crystalline phase reconstruction from MoO₃ to MoO₂. Meanwhile, a substantial number of oxygen defects and nitrogen active sites were introduced. The fabricated MoO₂-N-Pd composite exhibited excellent charge separation and transport capabilities. Density functional theory (DFT) calculations unveiled the incorporation of Pd significantly reduces the work function and band gap width of the material, effectively broadening its visible light absorption range. More crucially, a strong Pd-N bond was formed between Pd and N atoms, which not only optimizes the interface electronic structure of the material but also significantly lowers the energy barrier for the formation of key intermediate (*COOH). Additionally, the introduction of Pd elongates the C—O bond length of *COOH from 1.34 Å to 1.35 Å, creating favorable thermodynamic conditions for the dissociation of CO. As a result, MoO₂-N-Pd displayed superior CO generation performance and stability compared to the initial material. This study comprehensively expounded on the synergistic mechanism of Pd nanocluster-induced phase transition and interface engineering in enhancing the CO₂ photoreduction performance.
- Photocatalytic CO₂ reduction,
- MoO₂-N-Pd composite,
- Interface engineering,
- Charge separation and transport
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N-Pd bond induced interface engineering of MoO3 for efficient photocatalytic CO2 reduction

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通讯作者: 陈斌, bchen63@163.com

N-Pd bond induced interface engineering of MoO₃ for efficient photocatalytic CO₂ reduction