Razavi Razieh, Abrishamifar Seyyed Milad, Rajaei Gholamreza Ebrahimzadeh, Kahkha Mohammad Reza Rezaei, Najafi Meysam
Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, Iran.
Department of Chemical Engineering, New York International University of Technology and Management, New York, NY, USA.
J Mol Model. 2018 Feb 21;24(3):64. doi: 10.1007/s00894-018-3604-0.
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.
通过密度泛函理论从理论上研究了C、BN、Ge和AlP纳米笼及其吸附有卤原子的纳米笼变体作为锂离子、钠离子和钾离子电池高性能负极材料的适用性。所得结果表明，在没有吸附卤原子的纳米笼中，AlP将是用于金属离子电池的新型负极材料的最佳候选者。计算还表明，使用这些纳米笼作为负极材料的钾离子电池将具有更好的性能，并且与相应的基于纳米笼负极的锂离子和钠离子电池相比，能够产生更高的电池电压。此外，吸附有卤原子的纳米笼的结果表明，与使用没有吸附卤原子的纳米笼作为负极材料相比，将它们用作负极材料会导致更高的电池电压和更好的金属离子电池性能。结果进一步表明，吸附有F原子的纳米笼比吸附有Cl或Br原子的纳米笼具有更高的电池电压和更好的电池性能。我们最终能够得出结论，使用吸附有F原子的AlP作为负极材料的钾离子电池将提供最佳的金属离子电池性能；因此，我们将其提议为一种新型高效金属离子电池。图形摘要理论研究结果表明，在金属离子电池中，AlP作为高性能负极材料比Ge更具优势。计算还表明，基于纳米笼负极的钾离子电池将产生比基于纳米笼负极的等效锂离子和钠离子电池更高的电池电压，并且性能更好，并且基于吸附有F原子的纳米笼的负极比基于吸附有Cl或Br原子的纳米笼的负极性能更好。
