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Inherent strain and kinetic coupling determine the kinetics of ammonia synthesis over Ru nanoparticles

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  • Yuqi Yang

    (Chalmers University of Technology)

  • Anders Hellman

    (Chalmers University of Technology)

  • Henrik Grönbeck

    (Chalmers University of Technology)

Abstract

The large-scale ammonia synthesis using the Haber-Bosch process is crucial in modern society and the reaction is known to be facile over Ru-based catalysts. Herein, first-principles kinetic Monte Carlo (kMC) simulations are utilized to explore the reaction kinetics on Ru nanoparticles (NPs), extending the current knowledge that is mainly based on calculations of single crystal surfaces. It is only by accounting for the effects of kinetic couplings between different sites and inherent strain in the NPs that experimental turnover frequencies (TOFs) can be reproduced. The enhanced activity of inherently strained NPs is attributed to the co-existence of sites with both tensile and compressive strain, which simultaneously promotes N2 dissociation and NHx (x = 0, 1 and 2) hydrogenation. We propose that kinetic couplings on Ru NPs with tailored strain-patterns offer a strategy to break the limitations of linear scaling relations in the design of ammonia synthesis catalysts.

Suggested Citation

  • Yuqi Yang & Anders Hellman & Henrik Grönbeck, 2025. "Inherent strain and kinetic coupling determine the kinetics of ammonia synthesis over Ru nanoparticles," Nature Communications, Nature, vol. 16(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56765-2
    DOI: 10.1038/s41467-025-56765-2
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    2. Christopher M. Goodwin & Patrick Lömker & David Degerman & Bernadette Davies & Mikhail Shipilin & Fernando Garcia-Martinez & Sergey Koroidov & Jette Katja Mathiesen & Raffael Rameshan & Gabriel L. S. , 2024. "Operando probing of the surface chemistry during the Haber–Bosch process," Nature, Nature, vol. 625(7994), pages 282-286, January.
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