Our computational chemists David Balcells, Ainara Nova and Odile Eisenstein have been collaborating with the experimental group of Prof. Hazari at Yale University for about a decade. In a recent publication, Balcells and Nova showed how theory has been employed to study off-cycle catalytic processes, both to explain why catalysts deteriorate over time and to design enhanced catalysts. A new catalyst developed with this approach has been verified experimentally to be more active and robust, by reducing unwanted off-cycle processes.
This research demonstrates the important interplay between theory and experiment — the experimentalists know what to look for, and the models help in understanding the experiments at the atomic level. Balcells and Nova envision this new approach to catalyst design to be useful in many areas, including the transformation of CO2 into valuable chemicals and the generation of hydrogen from water.