Adsorption and Dissociation of H2 on Cluster Al6N

Abstract

Adsorption and dissociation of H2 on cluster Al6N are investigated based on density functional theory with generalized gradient approximation. The stable geometrical structures of both reactants and products, as well as the transition states and reaction paths for dissociation, are investigated. Results show that H2@Al6N has low adsorption energies, implying that they are unsuitable for direct storage of H2. However, the energy barrier for each reaction is found within 0.6226–1.1256 eV, implicating that Al6N can store hydrogen through dissociation of H2 under appropriate conditions. Adsorption and dissociation of H2 on Al6N cluster are investigated. The energy barrier for each reaction is found within 0.6226–1.1256 eV, implicating that Al6N can store hydrogen through dissociation of H2 under appropriate conditions.