A computational study on the application of AIN nanotubes in Li-ion batteries

We investigated the potential application of the AIN nanotubes (AINNTs) in Li-ion batteries by means of the density functional theory calculations. To this aim, the interaction of Li atom and Li+ cation with (3,3), (4, 4), (5, 5), (6, 6), and (7, 7) armchair AINNTs was investigated. By decreasing the curvature of these nanotubes, the HOMO and LUMO levels, are shifted to lower and higher energies, thereby enlarging the energy gap. It was found that AINNTs can produce larger cell voltage in comparison to the carbon nanotubes and may be promising candidate for application in the anode electrode of Li-ion batteries. The calculated cell voltage is in the range of 1.66 to 1.84 V which is significantly increased by increasing the diameter of AINNTs. The adsorptions of Li and Li+ on the exterior surface of AINNTs are more favorable than those on its exterior surface. We showed that the interaction of atomic Li with the surface of the AINNT plays the train rule in determining the cell voltage because of its large dependency on the tube diameter. While the interaction of Li+ is nearly independent of the tube diameter because of the electrostatic nature of the interaction. (C) 2017 Elsevier B.V. All rights reserved.