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Abstract
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The applicability of C44, B22N22, Ge44, andAl22P22 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
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