Ultra-high reversible hydrogen storage capacity of the Li4B2 cluster: a quantum chemical study

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 interac...

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Published inPhysical chemistry chemical physics : PCCP Vol. 24; no. 46; pp. 28577 - 28583
Main Authors Sarmah, Kangkan, Rohman, Shahnaz S, Purkayastha, Siddhartha K, Kalita, Amlan J, Guha, Ankur K
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 30.11.2022
Subjects
Clusters
High temperature
Hydrogen storage
Mathematical analysis
Molecular dynamics
Quantum chemistry
Quantum theory
Storage capacity
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Summary: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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ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp04443a