Ultra-high reversible hydrogen storage capacity of the Li₄B₂cluster: a quantum chemical study

Abstract

Quantum chemical calculations have been carried out to investigate the hydrogen adsorption characteristics of Li4B2 cluster. Calculations reveal that the cluster can adsorb a maximum of thirteen H2 molecules reaching...

Reversible Hydrogen Storage by Planar Hypercoordinate Carbon Clusters

“…However, the low interaction of H 2 with materials leads to an unfavorable support for such hydrogen storage entities. − Many metal (Li, Sc, Ti, Ca, and Al)-based molecular structures were used for hydrogen storage purposes. − Out of all such metals, lithium metal creates special attention as an efficient hydrogen storage medium toward the research community. Several Li-based clusters, Li-decorated fullerenes, heterocyclic carbenes, and inorganic rings give promising results in some recent studies. − Planar sheet-like materials (nanomembranes and graphyne sheets) and Li incorporation on these two-dimensional materials improve hydrogen storage, − but due to low gravimetric density, such 2D materials cannot fulfill the requirement of hydrogen storage. Therefore, the search for 2D materials with improved gravimetric density will be essential.…”

D 4h H©K4H4−: a planar tetracoordinate hydrogen global minimum

“…Guha et al reported the theoretical evidence of a doublet ptF H 3 Li 4 F À (C 2v ) cluster in 2024. 28 Hydrogen, which has the smallest atomic radius in the periodic table, possesses high bonding flexibility. The classical bonding modes of the hydrogen atom mainly include terminal (m 1 -H), bridging (m 2 -H), and face-capping (m 3 -H).…”