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- W2023582079 abstract "The dissociation of H2 molecule is the first step for chemical storage of hydrogen, and the energy barrier of the dissociation is the key factor to decide the kinetics of the regeneration of the storage material. As a light element, aluminum is an important candidate component for storage materials with high gravimetric density. This paper investigates the adsorption and dissociation of H2 on carbon doping aluminum cluster Al6C. The study shows that doping carbon into aluminum cluster can significantly change the electronic structure and increase the stability. Al6C has a few stable isomers with close energies and their structures are quite flexible. The molecular adsorption of H2 on Al6C is very weak, but the H2 molecule can be dissociated easily on this cluster. The stable product of the dissociated adsorption is searched and the different paths for the dissociation are investigated. During the dissociation of H2, the structure of the cluster adjusts accordingly, and strong orbital interaction between the hydrogen and the cluster occurs. The calculated energy barrier for the dissociation is only 0.30 eV, which means the dissociation can take place at moderate temperatures." @default.
- W2023582079 created "2016-06-24" @default.
- W2023582079 creator A5054374657 @default.
- W2023582079 creator A5061336466 @default.
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- W2023582079 date "2014-08-08" @default.
- W2023582079 modified "2023-10-03" @default.
- W2023582079 title "Dissociation of H2 on carbon doped aluminum cluster Al6C" @default.
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- W2023582079 doi "https://doi.org/10.1063/1.4891860" @default.
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