A First Principles Study of Hydrogen Storage in NaAlH 4 ‐Related Complex Hydrides | Zendy

Arroyo y de Dompablo M. E. | Zendy; Ceder G. | Zendy

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A First Principles Study of Hydrogen Storage in NaAlH 4 ‐Related Complex Hydrides

Author(s) -

Arroyo y de Dompablo M. E.,

Ceder G.

Publication year - 2005

Publication title -

zeitschrift für anorganische und allgemeine chemie

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.354

H-Index - 66

eISSN - 1521-3749

pISSN - 0044-2313

DOI - 10.1002/zaac.200570002

Subject(s) - hydrogen storage , decomposition , hydrogen , materials science , chemistry , crystallography , inorganic chemistry , organic chemistry

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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