期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 131, 期 46, 页码 16735-16743出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja9042565
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资金
- General Motors Fuel Cell Activities
- Max-Planck-Gesellschaft
- U.S. National Science Foundation [CBET-0730929]
A novel type of complex rare-earth aluminum hydride was prepared by mechanochemical preparation. The crystal structure of the REAlH6 (with RE = La, Ce, Pr, Nd) compounds was calculated by DFT methods and confirmed by preliminary structure refinements. The trigonal crystal structure consists of isolated [AlH6](3-) octahedra bridged via [12] coordinated RE cations, The investigation of the rare-earth aluminum hydrides during thermolysis shows a decrease of thermal stability with increasing atomic number of the RE element. Rare-earth hydrides (REHx) are formed as primary dehydrogenation products; the final products are RE-aluminum alloys. The calculated decomposition enthalpies of the rare-earth aluminum hydrides are at the lower end for reversible hydrogenation under moderate conditions. Even though these materials may require somewhat higher pressures and/or lower temperatures for rehydrogenation, they are interesting examples of low-temperature metal hydrides for which reversibility might be reached.
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