(2018) Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries. Journal of Molecular Modeling. ISSN 1610-2940
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Abstract
The applicability of C-44, B22N22, Ge-44, andAl(22)P(22) nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al22P22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al21P22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery.
Item Type: | Article |
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Keywords: | battery nanocage adoption voltage anode halogen density-functional theory boron-nitride nanotubes walled carbon nanotubes lithium-ion doped graphene bn nanosheet nano-cage dissociation enthalpies substituted phenols charge-transfer |
Divisions: | |
Journal or Publication Title: | Journal of Molecular Modeling |
Volume: | 24 |
Number: | 3 |
Identification Number: | ARTN 64 10.1007/s00894-018-3604-0 |
ISSN: | 1610-2940 |
Depositing User: | مهندس مهدی شریفی |
URI: | http://eprints.zbmu.ac.ir/id/eprint/2260 |
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