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SnSe nanosheets with Sn vacancies catalyse H2O2 production from water and oxygen at ambient conditions

Nature Catalysis volume 8, pages 465–475 (2025)Cite this article

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Abstract

Hydrogen peroxide (H2O2) is a vital industrial chemical and sustainable energy carrier. However, achieving a simple, efficient and cost-effective synthesis under mild conditions remains an important challenge. Here we show that SnSe nanosheets with Sn vacancies can directly catalyse H2O2 production from H2O and O2 under ambient conditions, without additional energy inputs (for example, light and electricity), cocatalysts or sacrificial reagents. This approach achieves an optimal H2O2 production rate of ~2.6 mmol g−1 h−1 at 40 °C and maintains long-term stable production (~0.3 mmol l−1) in a continuous-flow reactor for over 50 h at room temperature. Experimental and theoretical analyses reveal that this unique thermocatalytic effect arises from a dynamic process involving Sn vacancy defect-induced sequential dissociation of H2O and activation of O2 molecules, along with reversible surface restructuring of the SnSe nanosheets to release H2O2. Our findings offer a notably simple, highly efficient and entirely green strategy for H2O2 production, with broader implications in other catalytic reactions involving water activation.

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Fig. 1: Thermocatalytic H2O2 generation from H2O and O2 using Sn1−xSe NSs under ambient conditions.
Fig. 2: In situ heating STEM characterizations.
Fig. 3: Multiple operando spectroscopic measurements.
Fig. 4: Theoretical modelling of room-temperature thermocatalytic H2O2 production mechanism.

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Data availability

The data supporting the findings of this study are available within the Article and its Supplementary Information. All other data are available from the corresponding author upon reasonable request. Source data are provided with this paper.

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (2024YFA1210400), the National Natural Science Foundation of China (grant nos. 22075126, 22209061, 52202242, 52402221 and 52172187; S.L., Y. Wan, Y. Zhang, Y. Zhu and Y.L.), the National Science Fund for Distinguished Young Scholars (grant no. 51925101; L.-D.Z), the Tencent Xplorer Prize (L.-D.Z), the Start-up Fund for Senior Talents in Jiangsu University (grant nos. 5501310030, 21JDG060 and 5501310015; S.L., Y. Wan and Y. Zhang) and the Jiangsu Provincial Dengfeng Program. We thank the Shanghai Synchrotron Radiation Facility of BL11B (https://cstr.cn/31124.02.SSRF.BL11B) for the assistance on XAFS measurements and Renishaw (Shanghai) for in situ Raman spectroscopy support. We also acknowledge the Hefei Advanced Computing Center for supporting the theoretical calculations.

Author information

Author notes

  1. These authors contributed equally: Xinyue Zhang, Yangyang Wan, Yi Wen, Yingcai Zhu.

Authors and Affiliations

  1. Institute of Quantum and Sustainable Technology, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, China

    Xinyue Zhang, Hong Liu, Zhanpeng Zhu, Yuqiao Zhang, Long Zhang, Jianming Zhang & Shun Li

  2. Foshan (Southern China) Institute for New Materials, Foshan, China

    Xinyue Zhang & Yong Liu

  3. School of Materials Science and Engineering, Jiangsu University, Zhenjiang, China

    Yangyang Wan, Jiaxiang Qiu, Zhongti Sun & Xiaohong Yan

  4. School of Materials Science and Engineering, Beihang University, Beijing, China

    Yi Wen, Shulin Bai & Li-Dong Zhao

  5. Center for Bioinspired Science and Technology, Hangzhou International Innovation Institute, Beihang University, Hangzhou, China

    Yi Wen & Li-Dong Zhao

  6. Institute of Atomic Manufacturing, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, China

    Yingcai Zhu

  7. Center for High Pressure Science and Technology Advanced Research, Beijing, China

    Xiang Gao

  8. Tianmushan Laboratory, Hangzhou, China

    Li-Dong Zhao

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  1. Xinyue Zhang
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Contributions

S.L. and L.-D.Z. conceived the idea and designed the study. X.Z. synthesized the catalysts and conducted catalytic performance tests. Y. Wan, J.Q., S.B. and Z.S. performed theoretical calculations. Y. Wen and X.G. conducted the TEM characterizations. Y. Zhu carried out the XAFS measurements and analysis. X.Z., H.L. and Z.Z. performed materials characterizations. X.Z., Y. Zhang and L.Z. conducted in situ experiments. S.L. and Y. Wan analysed the mechanisms. X.Y., J.Z. and Y.L. provided valuable discussions. S.L., Y. Wan and L.-D.Z. wrote the manuscript. All authors reviewed and commented on the manuscript.

Corresponding authors

Correspondence to Shun Li or Li-Dong Zhao.

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Extended data

Extended Data Fig. 1 Characterization of Sn vacancy defects.

a, Se K-edge k2χ(k) EXAFS oscillation functions for SnSe NSs and bulk crystals. The reduced oscillation amplitudes in the 4 − 10 Å−1 range for SnSe NSs indicate structural disruptions associated with Sn vacancy defects. b, Corresponding Fourier transforms of the EXAFS spectra. c, EPR spectra of Sn1−xSe NSs and SnSe bulk crystals. d, Calculated defect concentration derived from the EPR spectra. e, Raman spectra of Sn1−xSe NSs and SnSe bulk crystals, exhibiting four characteristic peaks at 68.5, 103.1, 127.5 and 149.4 cm–1, correspongding to the Ag(1), B3g, Ag(2) and Ag(3) vibration modes of SnSe, respectively. The Sn1−xSe NSs exhibit broadened and diminished peaks compared to bulk crystals, indicating their ultrathin structure and the presence of defects. f, Calculated B3g/Ag(1) intensity ratios, demonstrating an increase in Sn vacancy defects with higher x values.

Source data

Extended Data Fig. 2 Thermocatalytic H2O2 production and mechanism analysis.

a, Time-dependent H2O2 production over SnSe NSs under different gas environment at 40˚C. Error bars represent the standard deviations (SD) of three replicate tests. b and c, Isotopic labelling experiments using both H218O and 18O2. The labeled product C7H6O218O was identified by LC-MS, characterized by a difference of charge to mass ratio (m/z) of +2. The LC-MS spectra show both oxidation of labeled water (b) and the reduction of 18O2 (c). d and e, In situ EPR spectra of DMPO-•O2− (d) and DMPO-•OH (e) at various temperatures. f, Quantitative analysis of radical concentrations for Sn0.9Se and SnSe NSs.

Source data

Supplementary information

Supplementary Information

Supplementary Notes 1–4, Figs. 1–34, Tables 1–8 and References 1–50.

Supplementary Video 1

The experimental set-up for hydrogen peroxide production using a flow reactor at room temperature. The catalyst is loaded into a commercial stainless-steel column, effectively shielding the system from any light exposure. The flow reactor operates under room temperature, with water and oxygen introduced into the system. The process relies solely on thermal energy to drive the production of hydrogen peroxide.

Supplementary Data 1

The atomic coordinates of the optimized computational models in this study.

Source data

Source Data Fig. 1

Source data for Fig. 1.

Source Data Fig. 2

Source data for Fig. 2.

Source Data Fig. 3

Source data for Fig. 3.

Source Data Extended Data Fig./Table 1

Source data for Extended Data Fig. 1.

Source Data Extended Data Fig./Table 2

Source data for Extended Data Fig. 2.

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Zhang, X., Wan, Y., Wen, Y. et al. SnSe nanosheets with Sn vacancies catalyse H2O2 production from water and oxygen at ambient conditions. Nat Catal 8, 465–475 (2025). https://doi.org/10.1038/s41929-025-01335-4

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