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Handbook of Materials Modeling pp 1–11Cite as

A Decade of Computational Surface Catalysis

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Abstract

We briefly survey recent developments in surface catalysis modeling. The differentiated view on required level of accuracy established in the wake of multi-scale modeling approaches led to the emergence of high-throughput computational screening approaches. The large amounts of data created this way are now increasingly mined with machine learning techniques. We discuss status and challenges in this exciting mix of methodologies that describe catalytic systems from the electrons to the reactor. Next to the traditional focus on understanding and predicting catalytic activity, we argue that approaches to dynamical catalyst restructuring, to concomitant heat management, and to catalyst lifetime are important themes for the decade to come.

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Authors and Affiliations

  1. Theoretical Chemistry and Catalysis Research Center, Technical University of Munich, Munich, Germany

    Karsten Reuter

  2. Department of Chemistry & Biochemistry, University of California at Santa Barbara, Santa Barbara, CA, USA

    Horia Metiu

Authors
  1. Karsten Reuter
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  2. Horia Metiu
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Correspondence to Karsten Reuter .

Editor information

Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, USA

    Sidney Yip

Section Editor information

  1. Department of Chemistry & Biochemistry, University of California at Santa Barbara, Santa Barbara, CA, USA

    Horia Metiu

  2. Theoretische Chemie, Technical University, München, Germany

    Karsten Reuter

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Reuter, K., Metiu, H. (2018). A Decade of Computational Surface Catalysis. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_1-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_1-1

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  • Print ISBN: 978-3-319-50257-1

  • Online ISBN: 978-3-319-50257-1

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