Abstract We have applied first principles computations to predict the properties of complex hydrides related to the alanate NaAlH 4 , a very promising class of systems for reversible hydrogen storage. The effect of partial substitution on the Na site (by Li or K), and on the Al site (by B or Ga) on the thermodynamic stability of NaAlH 4 and its decomposition product Na 3 AlH 6 is investigated and evaluated by means of qualitative van't Hoff plots. From the calculated results we infer that the most promising improved hydrides are Na 1−x Li x Al 1−y B y H 4 , obtained by a double substitution on the Na and on the Al sites of NaAlH 4 .
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