Journal
CHEMICAL PHYSICS LETTERS
Volume 698, Issue -, Pages 51-59Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.02.065
Keywords
Permeability; Lithium storage; Inorganic fullerenes; Exohedral and endohedral; Encapsulation selectivity
Funding
- Higher Education Commission of Pakistan [2469, 2981]
- COMSATS Institute of Information Technologyare
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In the current study, permeability and storage ability (exohedral and endohedral) of inorganic fullerenes X12Y12 (X = B, Al and Y = N, P) for lithium atom/ion (Li/Li+) is studied theoretically at M05-2X method. The translation of Li/Li+ through Al12P12 nano-cages is not only a kinetically feasible process but also has very high separation ratio in the favor of lithium atom over lithium ion. Adsorption/encapsulation energies of alkali metal on/in nano-cages show strong correlation with the size of the nano-cage. The percent changes in H-L gap for Li+-X12Y12 are about 1-25%, whereas the corresponding changes for Li-X12Y12 are 30-72%. (C) 2018 Elsevier B.V. All rights reserved.
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