First-Principles Study of Molecular Hydrogen Dissociation on Doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) Clusters

Inspired by the concept of superatom via substitutionally doping an Al-13 magic cluster, we investigated the H-2 molecule dissociation on the doped icosahedral Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and activation barriers show that the concept of superatom is still valid for the catalysis behavior of doped metal clusters. The hydrogen dissociation behavior on metal clusters characterized by the activation barrier and reaction energy can be tuned by controllable doping. Thus, doped Al12X clusters might serve as highly efficient and low-cost catalysts for hydrogen dissociation. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2509-2514, 2009