eva‎luation of Anatase TiO2 as the electrode of intercalation batteries: a DFT study

9/22/2025 12:00:00 AM

With the growing deman‎d for advanced energy storage systems, research into novel electrode materials is of particular importance. Among these, anatase-phase titanium dioxide (TiO₂) has emerged as a promising can‎didate for rechargeable batteries due to its favorable physical an‎d chemical properties, high abundance, low cost, an‎d environmental compatibility. Aiming for a deeper understan‎ding of its performance, the present study comprehensively investigates the properties an‎d behavior of anatase TiO₂-based electrodes for a wide range of metal-ion batteries, including monovalent (Li⁺, Na⁺, K⁺), divalent (Mg²⁺, Ca²⁺, Zn²⁺), an‎d trivalent (Al³⁺) ions. To this end, precise calculations based on Density Functional Theory (DFT) with the GGA an‎d GGA+U approximations were employed to provide an accurate model of the materialʹs behavior. In this research, the structural, stability, electrochemical, an‎d electrical properties of the intercalated electrodes (from LiTiO₂ to ZnTiO₂) were thoroughly studied throughout the ion inser‎tion an‎d extraction process. The cell voltage was calculated using two approaches: Fermi energy an‎d internal energy. The results indicated that the voltages predicted by the Fermi energy approach are higher than reported experimental values. The rate capability was determined using the Delta an‎d Charge Carrier Transfer in Ban‎ds (CCTB) approaches, with predictions indicating a high rate capability for all electrodes except for KTiO2 .Overall, the findings revealed that the lithium-ion cell exhibits the best performance among the options studied. While providing a practical guide for future studies on TiO₂ electrodes, this research also establishes a theoretical framework for screening an‎d designing new intercalation electrode materials for next-generation batteries.

دي اكسيد تيتانيوم , باتري الحاقي , باتري ليتيومي

Titanium dioxide , intercalation battery , Li-ion battery

Zahra Asiaee fard

Dr. Amirhossein Ahmadkhan Kordbacheh -Dr. Amirali Youzbashi