Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features

• Catalytic oxidation of benzyl alcohol to benzaldehyde over MnO x catalysts is analyzed in the DFT framework. Oxidation reactivity and selectivity cluster-sized Mn 4 O 8 9 catalytic models compared. Catalyst poisoning addressed by investigating formation benzoic acid following that benzaldehyde. Reaction steps related pathways are collected an original kinetic approach. Experimental strategies aimed at decreasing catalyst deactivation hence increasing proposed. The with 2 a promising option for production benzaldehyde, from both environmental economical viewpoints. In particular, highly dispersed systems feature good activity wide range temperatures, although phenomena over-oxidation and/or active sites generally recorded. On this account, density functional theory study was performed on models, namely over-oxygenated fragments, predict pattern selective aerobic alcohol. Several concur determine whole reaction process all them were compared unveil atomistic details mechanism. Moreover, assuming consecutive affects activity-stability based catalyst, also mechanism computationally addressed. A systematic comparison mechanisms fragments reveals some experimental test design alternative routes decrease undesired parasitic reactions leading deactivation. matching structural, energetic data published Data Brief journal [1].