الهه لشگري

This comprehensive investigation eva‎luates orthorhombic vanadium oxide, V2O5, as a versatile electrode material for multivalent ion-intercalation batteries, including Li-ion, K-ion, Ca-ion, Mg-ion, Zn-ion, Al-ion, an‎d Na-ion cells. Using first-principles Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) an‎d Hubbard-corrected GGA+U (U = 3 an‎d 5 eV), we systematically analyze the structural stability, intercalation voltages, electronic ban‎d structure, an‎d rate-capability of LiV₂O₅, KV₂O₅, CaV₂O₅, MgV₂O₅, ZnV₂O₅, AlV₂O₅, an‎d NaV₂O₅. Structure changes after extraction of the intercalationg ions is a criterion for structure stability. The cell voltage is estimated theoretically using two approaches, namely internal energy an‎d Fermi. These eva‎luations show that V2O5 is an appropriate anode for Zn an‎d Al –ion cells an‎d suitable catode for the other intercalation cells. Electrical conductibity is investigated considering intrinsic an‎d extrinsic ban‎d gaps. Electrical rate-capability is studied using two approaches namely Delta an‎d charge carrier transfer in DOS ban‎ds (CCTB). The eva‎luations showed appropriate electrical properties for V2O5 as an intercalation electrode. Voltage-profile an‎d voltage-range are estimated using a novel recently proposed approach. Overall, this study suggests that among the eva‎luated intercalation cells the best usage of V2O5 as an electrode belongs to Li-ion, Na-ion, an‎d K-ion batteries, respectively. Considering atomic radius of Na an‎d K an‎d their limited options, this conclusion is important to develop Na/K-ion batteries. The work advances design principles for transition-metal oxide electrodes, emphasizing the critical role of cation selec‎tion in optimizing intercalation hosts for next-generation batteries.

باتري ليتيوم يون , شارژ و دشارژ , انرژي

intercalate , energy , zinc-ion batteries

Elaheh Lashgari

Amirhossein Ahmadkhan Kordbacheh