New research paves the way for simulating catalysts under reaction conditions

Computational catalysis, a field that simulates and accelerates the discovery of catalysts for the production of chemicals, has largely been limited to simulations of idealized catalyst structures that do not necessarily represent structures under realistic reaction conditions. Now, researchers from the University of Pittsburgh and Politecnico di Milano in Milan, Italy, are paving the way for the simulation of realistic catalysts under reaction conditions. In particular, the researchers studied how metal nanoparticles that are used as catalysts can change morphology in a reactive environment and how this morphology change can affect their catalytic behavior.