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Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts

Nature Chemical Engineering volume 2, pages 181–197 (2025)Cite this article

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Abstract

Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.

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Fig. 1: Structural transformations catalysts can undergo.
Fig. 2: Explaining the skyhook effect.
Fig. 3: Equilibrium-based and dynamic approaches for the prediction of catalyst morphology in the presence of adsorbates.
Fig. 4: Phase diagram of Pd(100) in the presence of CO(g) and O2(g).
Fig. 5: Mapping of the reaction network of glucose pyrolysis via NN potential-accelerated SSW-based global optimization.
Fig. 6: MLIPs for accelerating the exploration of vast configurational spaces.
Fig. 7: Structure- and coverage-consistent framework capable of accounting for adsorbate-induced reconstruction when modeling catalytic reactivity.

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Acknowledgements

B.W.J.C. is grateful for support by the A*STAR SERC Central Research Fund award. Work at UW-Madison was supported by the US Department of Energy, Basic Energy Sciences (DOE-BES), Division of Chemical Sciences, Catalysis Science Program, grant number DE-FG02-05ER15731. We used resources at the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231 using NERSC award number BES-ERCAP0032205.

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    Benjamin W. J. Chen

  2. Department of Chemical and Biological Engineering, University of Wisconsin – Madison, Madison, WI, USA

    Manos Mavrikakis

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Chen, B.W.J., Mavrikakis, M. Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts. Nat Chem Eng 2, 181–197 (2025). https://doi.org/10.1038/s44286-025-00179-w

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