Article ID Journal Published Year Pages File Type
1619597 Journal of Alloys and Compounds 2011 4 Pages PDF
Abstract

LiH + NH3 ↔ LiNH2 + H2 system is one of the most promising hydrogen storage systems. We perform ab initio calculations on LinHn cluster and NH3 molecule. We set LinHn cluster (n = 1–4) as a model of disordered LiH surface. The H2 desorption reaction process is strongly depend on the cluster size. Li2H2 cluster is favorable to react with NH3 molecule.

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Physical Sciences and Engineering Materials Science Metals and Alloys
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Cluster size effect on hydrogen desorption process from LinHn–NH3 hydrogen storage system
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