AlH3-mediated mechanism in hydriding/dehydriding of NaAlH4

作者：Huang, Cun Ke; Zhao, Yu Jun; Wang, Hui; Guo, Jin; Zhu, Min^*

来源：International Journal of Hydrogen Energy, 2011, 36(16): 9767-9771.

DOI：10.1016/j.ijhydene.2011.01.072

• Hydrogen storage materials
• Complex hydride
• First-principles calculation
• Thermodynamics of defects

By theoretical investigation, we found that the balanced Fermi level in NaAlH4 is pinned by the vacancy pair of its ionic components (V-Na(-) and V-AlH4( )), which significantly affects the formation enthalpies of other possible charged defects. V-Na(-) and V-AlH4( ) easily form V-Na-AlH4(0) vacancy complex on surface but not in bulk. This helps the diffusion of V-Na(-) and V-AlH4( ), but will not induce the decomposition of NaAlH4 directly. In fact, we found that V-AlH3(0) Plays a critical role in the decomposition of NaAlH4 and an AlH3-mediated mechanism for the hydriding/dehydriding of NaAlH4 is suggested.

• 出版日期2011-8
• 单位华南理工大学; 广西大学