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摘要
Adsorption and dissociation of H-2 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 H-2@Al6N has low adsorption energies, implying that they are unsuitable for direct storage of H-2. However, the energy barrier for each reaction is found within 0.6226-1.1256 eV, implicating that Al6N can store hydrogen through dissociation of H-2 under appropriate conditions.
- 出版日期2017-5
- 单位鲁东大学
