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Revisiting the universal principle for the rational design of single-atom electrocatalysts

Nature Catalysis volume 7, pages 207–218 (2024)Cite this article

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Abstract

The notion of descriptors has been widely used for assessing structure–activity relationships for many types of heterogenous catalytic reaction, as well as in searching for highly active single-atom catalysts (SACs). Here, with the aid of a machine-learning model for identifying key intrinsic properties of SACs, we revisit our previous descriptor φ [Nat. Catal. 1, 339–348 (2018)] and present φ′ to correlate the activity of graphene-based SACs for the oxygen reduction reaction, oxygen evolution reaction and hydrogen evolution reaction. The descriptor φ′ not only captures the activity trend among experimentally reported SACs, but can also help with the search for SACs to replace precious-metal-based commercial catalysts (for example Pt/C and IrO2), including Fe-pyridine/pyrrole-4N for the oxygen reduction reaction and Co-pyridine/pyrrole-4N for the oxygen evolution reaction (discovered in previous experimental studies). More importantly, we show that the descriptor φ′ can be broadly applicable to correlate SACs embedded in small-, mid- and large-sized macrocyclic complexes, so long as the active metal centre has the same local coordination environment.

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Fig. 1: Schematic of graphene-supported SACs.
Fig. 2: Machine-learning model to correlate ΔGOH*/ΔGH*.
Fig. 3: ΔGOH* and ΔGH* versus structural descriptors φ′OH and φ′H, respectively.
Fig. 4: Electrocatalytic activity versus structural descriptor φ′.
Fig. 5: Schematic of SACs embedded in small-, mid- and large-sized macrocyclic complexes.
Fig. 6: Extension of structural descriptor φ' to SACs embedded in macrocycle complexes.

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Data availability

The optimized structures of graphene-supported SACs and SACs embedded in small-/mid-/large-sized macrocycles are provided in https://github.com/LEDlamar/chem. The data reported in this article are available in the paper and Supplementary Information. Additional data related to this study may be requested from the corresponding authors. Source data are provided with this paper.

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Acknowledgements

The Beijing University of Chemical Technology group was supported by the National Key Research and Development Program of China (2019YFA0210300 and 2021YFA1500501).

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Authors and Affiliations

  1. Beijing Advanced Innovation Center for Soft Matter Science and Engineering, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China

    Haoxiang Xu, Daojian Cheng & Dapeng Cao

  2. Department of Chemistry, University of Nebraska, Lincoln, NE, USA

    Xiao Cheng Zeng

  3. Department of Materials Science & Engineering, City University of Hong Kong, Hong Kong, China

    Xiao Cheng Zeng

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D. Cheng and X.C.Z. conceived the original idea and designed the DFT calculations. H.X. contributed to the DFT calculations. D. Cao analysed the results. All authors wrote the paper and have reviewed, discussed and approved the results and conclusions of this Article.

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Correspondence to Daojian Cheng, Dapeng Cao or Xiao Cheng Zeng.

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The atomic coordinates of the optimized structural models.

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Xu, H., Cheng, D., Cao, D. et al. Revisiting the universal principle for the rational design of single-atom electrocatalysts. Nat Catal 7, 207–218 (2024). https://doi.org/10.1038/s41929-023-01106-z

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