First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System

Complex solid‐state hydrides can store hydrogen at very high volumetric and gravimetric densities. We present a theoretical framework, which automatically determines phase diagrams and thermodynamically favored hydrogen storage reactions in complex multicomponent systems, such as Li‐Mg‐N‐H (see figu...

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Bibliographic Details
Published in:Advanced materials (Weinheim) 2007-10, Vol.19 (20), p.3233-3239
Main Authors: R. Akbarzadeh, A., Ozoliņš, V., Wolverton, C.
Format: Article
Language:English
Subjects:
Fuel cells
Hydrogen storage
Phase transitions
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Summary:Complex solid‐state hydrides can store hydrogen at very high volumetric and gravimetric densities. We present a theoretical framework, which automatically determines phase diagrams and thermodynamically favored hydrogen storage reactions in complex multicomponent systems, such as Li‐Mg‐N‐H (see figure). This method can be used to efficiently scan the phase space and pinpoint those compositions, which have the greatest potential for thermodynamically reversible H2 storage.
ISSN:0935-9648
1521-4095
DOI:10.1002/adma.200700843