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Atomic-scale identification of active sites of oxygen reduction nanocatalysts

Nature Catalysis volume 7, pages 796–806 (2024)Cite this article

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Abstract

Heterogeneous nanocatalysts play a crucial role in both the chemical and energy industries. Despite substantial advancements in theoretical, computational and experimental studies, identifying their active sites remains a major challenge. Here we utilize atomic electron tomography to determine the three-dimensional atomic structure of PtNi and Mo-doped PtNi nanocatalysts for the electrochemical oxygen reduction reaction. We then employ the experimental atomic structures as input to first-principles-trained machine learning to identify the active sites of the nanocatalysts. Through the analysis of the structure–activity relationships, we formulate an equation termed the local environment descriptor, which balances the strain and ligand effects to provide physical and chemical insights into active sites in the oxygen reduction reaction. The ability to determine the three-dimensional atomic structure and chemical composition of realistic nanoparticles, combined with machine learning, could transform our fundamental understanding of the active sites of catalysts and guide the rational design of optimal nanocatalysts.

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Fig. 1: 3D atomic structure of four representative nanocatalysts determined by AET.
Fig. 2: Atomic-scale characterization of PtNi and Mo-PtNi nanocatalysts after activation.
Fig. 3: Identification of the active sites of the nanocatalysts.

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Data availability

All of the raw and processed experimental data are available via GitHub at https://github.com/AET-Nanocatalysts/Pt-Alloy.

Code availability

All of the MATLAB source codes for the 3D image reconstruction, atom tracing, refinement and data analysis in this work are available via GitHub at https://github.com/AET-Nanocatalysts/Pt-Alloy.

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Acknowledgements

This work was primarily supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Division of Materials Sciences and Engineering under award DE-SC0010378 (including the AET experiments, 3D image reconstruction, atom tracing, classification and data analysis). It was also partially supported by the NSF DMREF under award number DMR-1437263. G.S. and P.S. acknowledge support by DOE-BES grant DE-SC0019152. AET experiments were performed with TEAM I at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences of the US DOE under contract number DE-AC02-05CH11231. The XAS experiments were conducted on beamline 8-ID (ISS) of the National Synchrotron Light Source II, which is supported by the Office of Science, Office of Basic Energy Sciences of the US DOE under contract number DE-SC0012704.

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Author notes

  1. Yao Yang

    Present address: School of Engineering, Westlake University, Hangzhou, China

  2. These authors contributed equally: Yao Yang, Jihan Zhou, Zipeng Zhao, Geng Sun.

Authors and Affiliations

  1. Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, Los Angeles, CA, USA

    Yao Yang, Jihan Zhou, Saman Moniri, Yongsoo Yang, Yakun Yuan & Jianwei Miao

  2. Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, CA, USA

    Zipeng Zhao, Yang Liu & Yu Huang

  3. Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Los Angeles, CA, USA

    Geng Sun & Philippe Sautet

  4. National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Colin Ophus, Jim Ciston & Peter Ercius

  5. Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA, USA

    Ziyang Wei & Philippe Sautet

  6. Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA

    Cheng Zhu & Hendrik Heinz

  7. Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA

    Qiang Sun & Qingying Jia

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Contributions

J.M. directed the project; Z.Z., Y.L. and Y.H. synthesized the samples and performed the ORR test; J.Z., P.E., J.C. and J.M. discussed and/or conducted the AET experiments; Q.J. and Q.S. did the XAS experiments; Yao Yang, Yongsoo Yang, Y. Yuan and J.M. performed the 3D image reconstruction, atom tracing and classification; G.S., Z.W. and P.S. carried out the DFT calculations and implemented the ML method with input from Yao Yang, C.O. and J.M.; Yao Yang, J.Z., Z.Z., G.S., C.O., S.M., C.Z., H.H., P.S., Y.H. and J.M. analysed and/or interpreted the results. J.M., Yao Yang, S.M., Z.Z. and G.S. wrote the manuscript. All authors commented on the manuscript.

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Correspondence to Philippe Sautet, Yu Huang or Jianwei Miao.

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Nature Catalysis thanks Jasna Jankovic, Michihisa Koyama and Woong Hee Lee for their contribution to the peer review of this work.

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Supplementary Information

Supplementary Figs. 1–19 and Tables 1–6.

Supplementary Video 1

3D atomic structure and chemical composition of four representative nanocatalysts determined by AET. Shown are the 3D surface morphology and chemical composition (row 1), facets (row 2), surface concaveness (row 3) and CN of the surface Pt sites (row 4). The four nanocatalysts correspond to particles 1–4 from left to right.

Supplementary Video 2

Identification of the ORR active sites of the PtNi and Mo-PtNi nanocatalysts. Shown are the ML-identified activity maps for the experimental 3D atomic coordinates of the nanocatalysts (top row) and the LED-based activity maps of the same four nanocatalysts (bottom row). The four nanocatalysts correspond to particles 1–4 from left to right.

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Yang, Y., Zhou, J., Zhao, Z. et al. Atomic-scale identification of active sites of oxygen reduction nanocatalysts. Nat Catal 7, 796–806 (2024). https://doi.org/10.1038/s41929-024-01175-8

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