Adsorption of Transition Metal Cations (Cr۲+, Mn۲+, Fe۲+, Cu+, Ag+ and Au+) on Boron Nitride Nanotube: Structural Analysis and Electronic Properties

This work uses the density functional theory (DFT) method to investigate the adsorption of transition metal cations (Cr۲+, Mn۲+, Fe۲+, Cu+, Ag+, and Au+) on a single-walled boron nitride nanotube (SWBNNT). The systems with the highest adsorption energy within each ion group are the Fe۲+@BNNT and Au+@BNNT, with observed values of -۱۴۷۴.۳۰ and -۲۴۲.۱۵ kJ.mol-۱, respectively. However, the Mn۲+@BNNT and Ag+@BNNT structures exhibit the lowest values, measuring at -۸۱۶.۵۱ and -۱۷۳.۲۵ kJ.mol-۱, respectively. The density of states computation is illustrated to validate the outcomes attained. The results from our analysis of electronic characteristics indicate that the percentage change in energy gap (%ΔE) is higher in the divalent complexes compared to the monovalent structures. The Fe۲+@BNNT complex exhibits the smallest HOMO–LUMO energy gap, measuring ۵.۷۶۰ eV. This is followed by Cr۲+@BNNT and Mn۲+@BNNT, with energy gaps of ۵.۶۵۹ eV and ۵.۷۵۵ eV, respectively. However, the corresponding values for Au+@BNNT, Cu+@BNNT, and Ag+@BNNT are ۶.۰۴۶, ۶.۸۲۱, and ۶.۴۷۱ eV, respectively. Therefore, the divalent ions have the potential to be excellent candidates for enhanced adsorption capability.

کلیدواژه ها:

Adsorption ، DFT ، Transition metal cations ، Pristine BNNT