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Computational catalysis

The rise of ab initio surface thermodynamics

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The ab initio atomistic thermodynamics approach, coined by Reuter and Scheffler formally in 2001, remains pivotal for understanding and predicting the stable surfaces of thermal catalysts under technical conditions.

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Fig. 1: Surface oxide and oxide surface structures and their surface phase diagrams.

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Authors and Affiliations

  1. Division of Advanced Materials Engineering, Jeonbuk National University, Jeonju, Republic of Korea

    Taehun Lee

  2. Department of Materials Science & Engineering, Yonsei University, Seoul, Republic of Korea

    Aloysius Soon

  3. School of Physics, The University of Sydney, Sydney, New South Wales, Australia

    Aloysius Soon

Authors
  1. Taehun Lee
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  2. Aloysius Soon
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Correspondence to Taehun Lee or Aloysius Soon.

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The authors declare no competing interests.

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Lee, T., Soon, A. The rise of ab initio surface thermodynamics. Nat Catal 7, 4–6 (2024). https://doi.org/10.1038/s41929-023-01088-y

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