Premium
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 .