Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters

Lithium-decorated planar hypercoordinate hydrogen clusters have been investigated as hydrogen storage materials by density functional theory. The topological study shows the molecular interaction of the hydrogen with each cluster. The gravimetric densities were found to be 50.3 and 46.4 for the planar tetra-and pentacoordinate hydrogen clusters. Born-Oppenheimer molecular dynamics (BOMD) simulation study reveals the reversibility of the adsorbed hydrogens at different temperatures. Our study revealed that the Lithium-decorated planar hypercoordinate clusters are promising candidates for reversible hydrogen storage.