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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
Ultra-high reversible hydrogen storage capacity of the Li4B2 cluster: a quantum chemical study
Kangkan Sarmah1, Shahnaz S Rohman1, Siddhartha K Purkayastha2
1Advanced Computational Chemistry Center, Cotton University, Guwahati 781001, India. ankurkantiguha@gmail.com.
Abstract:
Quantum chemical calculations have been carried out to investigate the hydrogen adsorption characteristics of the Li4B2 cluster. Calculations reveal that the cluster can adsorb a maximum of thirteen H2 molecules reaching a considerably high gravimetric density of 34.66 wt%. The nature of the interaction between the H2 molecule and Li center has been investigated within the realm of quantum theory of atoms in molecules which revealed the non-covalent character. The fate of H2 absorption by the cluster has been studied in the course of a 2000 fs time evolution through Born-Oppenheimer molecular dynamics simulations at different temperatures. The outcomes reveal that the H2 molecules are strongly bound at 77 K and get slowly released at elevated temperatures.
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