Theoretical investigation of adsorption and dissociation of H2 on cluster Al6Si

•The adsorption and dissociation of H2 on cluster Al6Si are investigated.•The reaction paths for six dissociations of H2 are investigated.•The energy barriers are located in the range of 0.437–1.154 eV.

Using the density functional theory with the generalized gradient approximation, we have examined the adsorption and dissociation of H2 on cluster Al6Si. The stable geometrical structures of both the reactants and the products, the transition states, and the reaction paths for the dissociations are investigated. The results show that the adsorption energies of H2@Al6Si are small, which implies they are not suitable for storing H2 directly. However, the energy barrier for each reaction is found in the range of 0.437–1.154 eV, implicating that Al6Si can store hydrogen with dissociating the H2 into separate atoms.

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