Local defects enhanced dehydrogenation kinetics of the NaBH4-added Li–Mg–N–H system
Literature Information
Chu Liang, Yongfeng Liu, Ying Jiang, Zhijun Wei, Mingxia Gao, Hongge Pan, Qidong Wang
A mechanistic understanding on the enhanced kinetics of hydrogen storage in the NaBH4-added Mg(NH2)2-2LiH system is provided by carrying out experimental investigations associated with first-principles calculations. It is found that the operating temperatures for hydrogen desorption of the Mg(NH2)2-2LiH system are reduced by introducing NaBH4, and the NaBH4 species seems almost unchanged during dehydrogenation/hydrogenation process. First-principles calculations reveal that the presence of NaBH4 in the Mg(NH2)2-2LiH system facilitates the formation of Mg vacancies in Mg(NH2)2. The appearance of Mg vacancies not only weakens the N–H bonds but also promotes the diffusion of atoms and/or ions, consequently resulting in the improvement of the reaction kinetics of hydrogen desorption/absorption of the NaBH4-added Mg(NH2)2-2LiH system. This finding provides us with a deep insight into the role played by NaBH4 in the Li–Mg–N–H system, as well as ideas for designing high-performance catalysts for metal–N–H-based hydrogen storage media.
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Physical Chemistry Chemical Physics

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