Cluster size effect on hydrogen desorption process from LinHn–NH3 hydrogen storage system

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.