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Issue 11, 2014
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Scaling relations between adsorption energies for computational screening and design of catalysts

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Abstract

Adsorption energies have significant value as predictors of catalytic performance. An important method of increasing efficiency of adsorption energy calculations is to employ scaling relations, which are linear relationships between adsorption energies of similar adsorbates. They are most commonly used to unify the description of adsorbates that bind to the surface through a particular type of atom. In this work, we review the development and applications of scaling relations. Scaling relations have been observed for a variety of adsorbates bonding through C, O, H, N, and S atoms to the surfaces of transition metals, oxides, nitrides, sulfides, carbides, and nanoparticles. They can be used to increase the efficiency of predictions, simplify descriptions of surface reactivity, and sometimes to derive limits on the effectiveness of a catalyst. Because scaling relations can impose a significant limitation on catalyst design, it is also useful to explore how to design active sites that significantly deviate from them. We discuss applications to a variety of processes, including methane reforming and synthesis, alcohol decomposition and synthesis, electrochemical systems, and conversion of biomass derivatives.

Graphical abstract: Scaling relations between adsorption energies for computational screening and design of catalysts

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Article information


Submitted
17 Mar 2014
Accepted
02 May 2014
First published
08 May 2014

Catal. Sci. Technol., 2014,4, 3748-3761
Article type
Minireview

Scaling relations between adsorption energies for computational screening and design of catalysts

M. M. Montemore and J. W. Medlin, Catal. Sci. Technol., 2014, 4, 3748
DOI: 10.1039/C4CY00335G

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