A priori prediction of industrially relevant catalysts

Determine whether existing computational approaches can predict industrially relevant multicomponent catalysts a priori, including the active phase, promoter and support identities and proportions, and synthesis pathways required to generate the active material.

Background

The paper uses the Haber–Bosch catalyst as a canonical example of the difficulty of predictive materials discovery. The industrial catalyst is a complex multicomponent system involving iron oxides, promoters, additives, and synthesis-dependent structure.

Although modern simulations can guide experimental work, the paper states that it remains unresolved whether current computational methods could have predicted the catalyst before its experimental discovery.