Metal ion catalysis in chemisorption and dehydrogenation of alkanes on aluminium hydroxide clusters, revealed by theoretical calculations

Abstract

Electron-correlated DFT calculations with a large basis set show that propane adds to coordinatively unsaturated aluminium, as in the clusters (HO)₃Al(OH₂)_x (x = 0, 1), by aluminium insertion into a C–H bond, followed by hydrogen migration to an oxygen atom and predict correctly experimental observations; the alternative pathway involving alkyl–oxygen interaction has a much higher energy barrier and does not predict correctly the experimental results.