فهرست نشریات علمی دسترسی آزاد ایران

Density functional theory (DFT) calculations using the ωB97XD functional and the def2TZVP basis set were performed to evaluate the feasibility of B9N9 nanoring and its carbon derivatives, referred to as (BN)9‒nC2n (where n=0-9), as anode materials in magnesium-ion batteries. The primary aim of this study is to identify an anode material that demonstrates suitable cell voltage for Mg-ion batteries. This research involves a thorough examination of interactions between the Mg and Mg2+ species with the aforementioned nanorings, while also calculating variations in adsorption energies and open circuit voltages. The results reveal that all diagonal elements of the Hessian matrix are real for Mg@(BN)9‒nC2n (with n=0-9). Of particular significance, the Mg@(BN)4C10 complex exhibited the most substantial enhancement in open-circuit voltage, reaching +3.3 V. This positions it as a potentially viable anode material for magnesium ion rechargeable batteries, thereby paving the way for subsequent experimental investigations in this domain.