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

Electron-correlated DFT calculations with a large basis set show that propa ne adds to coordinatively unsaturated aluminium, as in the clusters (HO)(3) Al(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 obs ervations; the alternative pathway involving alkyl-oxygen interaction has a much higher energy barrier and does not predict correctly the experimental results.