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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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-11, Vol.24 (46), p.28577-28583
Hauptverfasser:	Sarmah, Kangkan, Rohman, Shahnaz S, Purkayastha, Siddhartha K, Kalita, Amlan J, Guha, Ankur K
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters High temperature Hydrogen storage Mathematical analysis Molecular dynamics Quantum chemistry Quantum theory Storage capacity
Online-Zugang:	Volltext
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