Hydrogen storage capacity of Be-2(NLi)(2) cluster with ultra-short beryllium-beryllium distance
- Authors
- Sarma, Kangkan; Kalita, Amlan J.; Konwar, Dimpul; Guha, Ankur K.
- Issue Date
- Oct-2022
- Publisher
- WILEY
- Keywords
- hydrogen storage; Li cluster; theoretical
- Citation
- JOURNAL OF COMPUTATIONAL CHEMISTRY, v.43, no.26, pp.1764 - 1770
- Journal Title
- JOURNAL OF COMPUTATIONAL CHEMISTRY
- Volume
- 43
- Number
- 26
- Start Page
- 1764
- End Page
- 1770
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/85508
- DOI
- 10.1002/jcc.26976
- ISSN
- 0192-8651
- Abstract
- Quantum chemical calculations have been carried out to investigate the hydrogen storage capacity of Be-2(NLi)(2) cluster. Calculations reveal that the cluster can take up to eight H-2 molecules reaching a maximum gravimetric density of 21.04 wt%. Six H-2 molecules bind at the Li atoms and two H-2 bind at the Be atoms with moderate binding energy which is required for reversible storage of H-2. Symmetry-adapted perturbation analysis reveals the significant contribution of electrostatic and induction and very minor contribution of dispersion toward the total interaction energy. Molecular dynamics simulations reveal that the H-2 molecules are strongly bound at 77 K and get slowly released at elevated temperatures.
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