Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries

Abstract

The applicability of C, BN, Ge, and AlP 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, AlP 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 AlP 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. Graphical abstract The results of a theoretical investigation indicated that AlP is a better candidate for a high-performance anode material in metal-ion batteries than Ge is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

“…Alongside the advancement in nanoscience and technology, nanocones and nanotubes have been greatly investigated as anode materials in metal-ion batteries. Reports reveal that nanotubes and nanocages possess high energy capacitance and can be used as anode materials in metal-ion batteries . Chen et al studied the potential of carbon, silicon, boron nitride, and aluminum phosphide nanocages as anodes of lithium, sodium, and potassium ion batteries, and their results showed that the use of an Al 21 P 12 nanocage as an anode electrode in metal-ion batteries has higher potential than B 21 N 21 , C 24 , and S 24 .…”

“…Reports reveal that nanotubes and nanocages possess high energy capacitance and can be used as anode materials in metal-ion batteries. 8 Chen et al 9 studied the potential of carbon, silicon, boron nitride, and aluminum phosphide nanocages as anodes of lithium, sodium, and potassium ion batteries, and their results showed that the use of an Al 21 P 12 nanocage as an anode electrode in metal-ion batteries has higher potential than B 21 N 21 , C 24 , and S 24 . Their study also revealed that the K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries.…”

An insight into the electro-chemical properties of halogen (F, Cl and Br) doped BP and BN nanocages as anodes in metal-ion batteries

“…Razavi et al 24 studied the roles of halogen on potential of B 18 N 18 and B 18 P 18 in MIBs by theoretical methods. They demonstrated that storage capacities of B 18 N 18 and B 18 P 18 in L-IBs are 893 and 795 mAh/g and they showed that V cell of F-doped B 18 N 18 and B 18 P 18 are higher than Br-doped MIBs by theoretical calculation.…”