Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters

The C–X [X = Cl, Br] bond dissociation is a challenging problem due to its high activation barrier. Many transition metal-based clusters, acting as catalysts, are known to dissociate this bond. We have carried out DFT-based calculation and found that small-sized aluminum clusters can break these bonds quite effectively with a high rate constant. Our analysis gives a detailed description of thermodynamics and kinetics of the reaction. Fukui functions and NBO calculation provide an insight into the reactivity and mechanism. Hence nanoaluminum clusters can dissociate C–X bond with a lower activation barrier compared to the known gold or platinum catalysts.