The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation

This contribution highlights an eight-membered ring transition state for the aldol reaction of propanal on O-terminated ZrO2(111) and CeO2(111) surfaces. The relative heights of activation barriers for a-H abstraction and nucleophilic addition are controlled by surface acid-base pair strength. We report the first theoretical evidence of an alternative to the Zimmerman-Traxler model.