Marçal Capdevila-Cortada
Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain)

Reactivity descriptors for ceria in catalysis

Descriptors are essential to systematize and optimize the activity, selectivity, and stability of catalysts. Adsorption energies are usually taken as the main representative parameter that can summarize reaction energies and activation barriers for simple reactions on relatively simple reaction sites. However, more chemically sound terms are more desirable, as they can be direct and easily mapped to experiments. Chemically intuitive descriptors, namely acid-base, redox, and structural parameters, will be put forward here to correlate the observed surface reactivity trends. This work aims at generating a robust framework that maps these descriptors to experimental fingerprints and theoretically calculated magnitudes.

The rich chemistry of cerium oxide will be gathered and discussed to this end. Ceria is an excellent playground to understand complex chemistry, as it shows both acid-base and redox chemistry, marked structure sensitivity, oxygen transport properties, and it is relatively easy to modify by doping to improve its chemistry. All these characteristic features make ceria as a unique material with fascinating properties and a wide scope of applications in heterogeneous catalysis.