Abstract
Using ab initio computations the stability of complex hydrides related to the alanates NaAlH 4 and Na 3AlH 6 is investigated. We find that Li substitution for Na reduces the hydrogen affinity of these materials, while K increases it. Substitution on the Al site by B or Ga markedly reduces the stability of the intermediate Na 3AlH 6 compound. The results indicate that both the overall stability, and as a consequence the hydriding temperatures and rehydriding pressures, can be tailored by combined substitution on the Na and Al site of the complex hydride NaAlH 4. This may lead to a larger amount of hydrogen being released in a narrower range of temperature and pressure.
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