A first principles study of hydrogen storage in NaAlH4-related complex hydrides

被引：3
作者：
de Dompablo, MEAY
Ceder, G
机构：
[1] Univ San Pablo CEU, Dept Ciencias Quim, E-28668 Madrid, Spain
[2] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
来源：
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2005年 / 631卷 / 11期
关键词：
hydrogen storage; hydrides;
D O I：
10.1002/zaac.200570002
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
We have applied first principles computations to predict the properties of complex hydrides related to the alanate NaAlH4, 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 NaAlH4 and its decomposition product Na3AlH6 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 Na1-xLixAl1-yByH4, obtained by a double substitution on the Na and on the Al sites of NaAlH4.
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收藏
页码：1982 / 1984
页数：3
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