Reversible Hydrogen Storage Materials-Structure, Chemistry, and Electronic Structure.

Robertson, I. M. ; Johnson, D. D. ; Randolph, K. L.

Technical Information Center Oak Ridge Tennessee

关键词: Hydrogen storage;    Catalysts;    Electronic structure;    Hydrides;    Kinetics;   

RP-ID  :  DE141134549

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum.