A DFT study on nano-voids enhanced lithium storage capacity in Li4Ti5O12 anodes for lithium-ion batteries
Majid A. Shahid E. Alwadai N. Raza N.Z. Ud-Din Khan S. Belgibayeva A. Jin Y.
1 March 2026Elsevier Ltd
Materials Science in Semiconductor Processing
2026#203
The global imperative for high-energy-density lithium-ion batteries is increasing rapidly as it is essential for electrifying transport and the development of next-generation portable electronics. This demand places immense pressure on advancing electrode materials. Lithium titanate oxide stands out as an excellent anode material due to its exceptional electrochemical properties. However, having lower theoretical capacity limits is used in high-energy-density devices. This study is based on a novel strategy to overcome this limitation by introducing nano-voids in 0-D Li4Ti5O12 nanocluster. Two nano-voids are engineered into the 2 × 2 × 2 supercell of Li4Ti5O12 by removing 4 unit-cells. Geometry optimization confirmed the structural stability of the nano-voided structure. The density functional theory (DFT) simulations unveiled crucial aspects about diffusion, reaction kinetics, and adsorption in the Li4Ti5O12 structure. Analysis of electronic properties revealed the transformative metallic nature of nano-voided Li4Ti5O12, a significant contrast to the pristine Li4Ti5O12 semiconducting nature. The most significant finding is the boosted theoretical capacity, reaching the value of 1348.40 mAh g−1. This increase is attributed to the creation of nano-voids, providing expanded adsorption area and active sites. The voltage profile indicates a favorable open circuit voltage of 1.23 V/Li. Other properties including charge transfer kinetics and lithium-ion mobility have been improved. All these findings demonstrate that the introduction of nano-voids into Li4Ti5O12 is an excellent approach to enhance theoretical capacity, ionic conductivity and other electrochemical properties of Li4Ti5O12 as an anode for lithium-ion batteries.
Anode material , Density functional theory , Li4Ti5O12 , Lithium-ion batteries
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Department of Physics, University of Gujrat, Gujrat, 50700, Pakistan
Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
Sustainable Energy Technologies Center, College of Engineering, King Saud University, P.O.Box 800, Riyadh, 11421, Saudi Arabia
Laboratory of Energy Storage Systems, National Laboratory Astana, Astana, 010000, Kazakhstan
School of Materials Science and Engineering, Ocean University of China, Shandong, Qingdao, 266100, China
Department of Physics
Department of Physics
Sustainable Energy Technologies Center
Laboratory of Energy Storage Systems
School of Materials Science and Engineering
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