ORIGINAL PAPER Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries Razieh Razavi 1 & Seyyed Milad Abrishamifar 2 & Gholamreza Ebrahimzadeh Rajaei 3 & Mohammad Reza Rezaei Kahkha 4 & Meysam Najafi 5 Received: 2 October 2017 /Accepted: 30 January 2018 # Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The applicability of C 44 ,B 22 N 22 , Ge 44 , and Al 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, Al 22 P 22 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 Al 21 P 22 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. Keywords Battery . Nanocage . Adoption . Voltage . Anode . Halogen Introduction Rechargeable batteries are a very popular method of revers- ibly storing electrical energy as chemical energy. The term Baccumulator^ is often applied to such batteries, as they can both store and supply energy using a reversible electrochem- ical reaction [1–3]. Rechargeable batteries usually contain multiple electrochemical cells and can undergo many charge–discharge cycles. These batteries are commonly used in cars, consumer devices, energy storage facility, aerospace, and transferable electronics [4–12]. One of the most well-known types of rechargeable battery is the lithium-ion battery (LIB). Two processes occur in LIBs: when charging, lithium ions are transferred from the anode to the cathode; when discharging, the lithion ions move in the opposite direction. LIBs have many advantages, including high energy densities, charge rates, and storage capacities, as well as minimal memory effects and low self- discharge. However, there are some problematic aspects of LIBs: they are expensive, have short lifetimes, are rather inefficient at normal temperatures, and there are concerns over the safety of lithium leaks from these batteries [13–18]. Previous works have shown that LIBs can be replaced with less-expensive metal-ion batteries based on metals that are more abundant and readily available than lithium. However, when used as * Razieh Razavi R.Razavi@ujiroft.ac.ir * Meysam Najafi nanoparticle5562@yahoo.com 1 Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, Iran 2 Department of Chemical Engineering, New York International University of Technology and Management, New York, NY, USA 3 Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran 4 Department of Environmental Health Engineering, Zabol University of Medical Sciences, Zabol, Iran 5 Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, Iran Journal of Molecular Modeling (2018) 24:64 https://doi.org/10.1007/s00894-018-3604-0