Kang-Ning Li

TL;DR: Using the density functional theory with the generalized gradient approximation, Wang et al. as discussed by the authors examined the adsorption and dissociation of H 2 on cluster Al 6 Si and found that the energy barrier for each reaction is in the range of 0.437 −1.154 eV, implicating that Al 6Si can store hydrogen with dissociating the H 2 into separate atoms.

TL;DR: In this paper, a three-step reaction has been identified for completely extracting H 2 from H 2 O molecule with the catalysis of a small Al 6 Cu cluster, based on first principles calculations.

TL;DR: In this paper, a three-step reaction for the complete extraction of H2 from H2O molecule using a small Al6Si cluster is determined based on first-principle calculations.

TL;DR: In this article, the stable geometrical structures of both reactants and products, as well as the transition states and reaction paths for dissociation, are investigated based on density functional theory with generalized gradient approximation.