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Handbook of Materials Modeling pp 1–20Cite as

Energy Trends in Adsorption at Surfaces

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Abstract

Adsorption is a process of vital importance in surface science and heterogeneous catalysis, with early studies dating back to the days of Irving Langmuir. Over the last decades, the advent of first-principles methods coupled with increasing computing power has enabled generation of large data sets of the energetics describing the interaction between adsorbates with different solid surfaces. This has aided in the conceptualization of energy trends through scaling relations, originally obtained by empirical means, and primarily used for the ease of computational burden in chemical transformations involving adsorption. However, the use of scaling relations has now evolved beyond its original intended purpose, with their use in identifying descriptors for reactivity and activity, as well as extension to more complex adsorbates and surfaces beyond transition metals. This chapter traces the history of scaling relations from their inception, through their extension to enable the understanding of chemical transformations and aid in the design of better catalysts, ending with the challenges and an outlook.

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Authors and Affiliations

  1. Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, PA, USA

    Abhinav S. Raman & Aleksandra Vojvodic

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  1. Abhinav S. Raman
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  2. Aleksandra Vojvodic
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Correspondence to Aleksandra Vojvodic .

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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, MA, USA

    Sidney Yip

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  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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Raman, A.S., Vojvodic, A. (2018). Energy Trends in Adsorption at Surfaces. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_2-1

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