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Issue 12, 2014
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Heterogeneous catalyst discovery using 21st century tools: a tutorial

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Abstract

In this tutorial we highlight the optimal working methodology for discovering novel heterogeneous catalysts using modern tools. First, we give a structure to the discovery and optimisation process, explaining its iterative nature. Then, we focus in turn on each step of catalyst synthesis, catalysts testing, integrating low-level and high-level descriptor models into the workflow, and explorative data analysis. Finally, we explain the importance of experimental and model validation, and show how by combining experimental design, descriptor modelling, and experimental validation you can increase the chances of discovering and optimising good catalysts. The basic principles are illustrated with four concrete examples: oxidative methane coupling; catalytic hydrogenation of 5-ethoxymethylfurfural; optimising bimetallic catalysts in a continuous reactor system, and linking material properties to chemisorption energies for a variety of catalysts. Based on the above examples and principles, we then return to the general case, and discuss the application of data-driven workflows in catalyst discovery and optimisation.

Graphical abstract: Heterogeneous catalyst discovery using 21st century tools: a tutorial

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Publication details

The article was received on 15 Oct 2013, accepted on 04 Dec 2013 and first published on 08 Jan 2014


Article type: Review Article
DOI: 10.1039/C3RA45852K
Citation: RSC Adv., 2014,4, 5963-5974
  • Open access: Creative Commons BY license
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    Heterogeneous catalyst discovery using 21st century tools: a tutorial

    E. Ras and G. Rothenberg, RSC Adv., 2014, 4, 5963
    DOI: 10.1039/C3RA45852K

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      [Original citation] - Published by The Royal Society of Chemistry.

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