Designing better catalysts using simple chemical concepts

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What are the next steps?

Researchers at Leiden University (the Netherlands), Université de Lyon, ENS Lyon, UCB Lyon 1, CNRS (France), Ruhr-Universität Bochum and Technische Universität München (Germany) have taken the atomic-scale design of catalysts to the next level (2). Their design procedure, called “coordination-activity plot”, not only determines the adsorption properties of optimal active sites, but also shows their structure. An additional advantage of this method is that it is based on one of the simplest concepts in chemistry: coordination numbers, which indicate the quantity of atoms in the proximity of the active sites (see examples in the figure).

To test the accuracy of the coordination-activity plots, the researchers computationally designed a new type of platinum catalysts for use in fuel cells. The model catalysts were prepared experimentally using three different synthesis methods, and were found to display high catalytic activity in all cases.

These results herald the start of a new paradigm in catalysis research: the design of materials based on geometric rationales, which give more insight than their energetic equivalents and facilitate the experimental implementation of computational designs.

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