Catalysis is ubiquitous in chemical processes. The need for reducing the amount of critical raw materials has stimulated research in the field of Single Atom Catalysts (SACs).
A specific and important family is that of Single Atom Alloys (SAAs). Despite promising results, the chemistry and reactivity of SACs (including SAAs) is often elusive, since they do not obey the conventional rules observed in classical extended catalysts.
This hampers any attempts at searching for novel candidates based on the rational catalyst design paradigm. Indeed, there is evidence that the main difference between a SAC and an extended solid is the formation of coordination chemistry-like compounds, that play a dramatic role in several electrochemical reactions on SACs.
This project aims at investigating the formation of coordination chemistry like compounds on SAAs.
HPC is essential for this kind of purposes given the need of producing large amounts of data, mandatory to find structure-reactivity properties, general rules and descriptors for the prediction of the activity and eventually to indicate novel possible promising species.
The understanding of the impact of coordination chemistry compounds on SAAs will help for the progress of the field toward the final goal of making active and sustainable catalysts.
Giovanni Di Liberto, University of Milan-Bicocca - Italy