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Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Nature Reviews Materials volume 4, pages 792–804 (2019)Cite this article

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A Publisher Correction to this article was published on 09 March 2020

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Abstract

The active sites of heterogeneous catalysts can be difficult to identify and understand, and, hence, the introduction of active sites into catalysts to tailor their function is challenging. During the past two decades, scaling relationships have been established for important heterogeneous catalytic reactions. More specifically, a physical or chemical property of the reaction system, termed as a reactivity descriptor, scales with another property often in a linear manner, which can describe and/or predict the catalytic performance. In this Review, we describe scaling relationships and reactivity descriptors for heterogeneous catalysis, including electronic descriptors represented by d-band theory, structural descriptors, which can be directly applied to catalyst design, and, ultimately, universal descriptors. The prediction of trends in catalytic performance using reactivity descriptors can enable the rational design of catalysts and the efficient screening of high-throughput catalysts. Finally, we outline methods to break scaling relationships and, hence, to break the constraint that active sites pose on the catalytic performance.

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Fig. 1: A timeline of the development of reactivity descriptors and scaling relationships in heterogeneous catalysis.
Fig. 2: Typical reactivity descriptors in metallic catalysts.
Fig. 3: Typical reactivity descriptors of metal-oxide catalysts.
Fig. 4: Preliminary attempts to explore universal descriptors.
Fig. 5: Methods to break the scaling relationships in heterogeneous catalysis.

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Acknowledgements

Z.-J.Z., S.L, S.Z., D.C. and J.G. gratefully acknowledge the National Key R&D Program of China (2016YFB0600901) and the National Natural Science Foundation of China (nos. 21525626 and 21761132023). J.G. gratefully acknowledges the Program of Introducing Talents of Discipline to Universities (B06006) for financial support. F.S. gratefully acknowledges financial support from Deutsche Forschungsgemeinschaft (STU 703/1-1).

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Authors and Affiliations

  1. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, China

    Zhi-Jian Zhao, Sihang Liu, Shenjun Zha, Dongfang Cheng & Jinlong Gong

  2. Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, China

    Zhi-Jian Zhao, Sihang Liu, Shenjun Zha, Dongfang Cheng & Jinlong Gong

  3. Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, Germany

    Shenjun Zha & Felix Studt

  4. Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany

    Shenjun Zha & Felix Studt

  5. Department of Chemistry and the Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, TX, USA

    Graeme Henkelman

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  1. Zhi-Jian Zhao
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J.G., Z.-J.Z., S.Z., S.L. and D.C. wrote the manuscript. All the authors participated in the revising of the manuscript.

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Correspondence to Jinlong Gong.

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Zhao, ZJ., Liu, S., Zha, S. et al. Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors. Nat Rev Mater 4, 792–804 (2019). https://doi.org/10.1038/s41578-019-0152-x

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