Programme

P.7 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

A Density Functional Theory Investigation into the Application Potential of an MBene Material Ti2B2 as an Anode Material for Sodium-Ion Batteries

Nguyen Thai Bao (1), Pham Tuan Kiet (1,2), Nguyen Thuy Trang (1), Viet Bac T.Phung (3,4), and Yoshiyuki Kawazoe (5,6)

(1) Center for Materials Science, Faculty of Physics, VNU University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi, Vietnam; (2) Center for Computational Physics, Institute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Giang Vo, Ha Noi, Vietnam; (3) Center for Environmental Intelligence, VinUniversity, Hanoi, Vietnam. (4) College of Engineering & Computer Science, VinUniversity, Hanoi, Vietnam. (5) New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan; (6) Center for Interdisciplinary Research, SRM University-AP, Andhra Pradesh, India.

We represent here an investigation on an MBene material Ti2B2 as an anode material for sodium-ion batteries on the base of density functional theory (DFT) calculations. This material has been experimentally synthesized in two structural phases: hexagonal and orthorhombic [1, 2]. Our results indicate that the hexagonal phase is thermodynamically more stable than the orthorhombic phase, with an energy difference of 78 meV per formula unit. The electronic conductivity, ion conduction, and storage capacities of both phases were evaluated through detailed analysis of the electronic structures and the migration pathways of sodium ions on the material surfaces. Both structural phases exhibit a metallic band structure, ensuring excellent electronic conductivity. The effective masses of charge carriers in the hexagonal and orthorhombic phases are 1.42me and 2.06me, respectively. The lowest diffusion barriers for sodium ions in the hexagonal and orthorhombic phases are 7 meV and 19 meV, respectively, indicating rapid diffusion kinetics. Consequently, the hexagonal phase is significantly better than the orthorhombic phase in terms of both electronic and ionic conductivity. These differences are explained based on detailed analyses of the correlation between the electronic structure and the crystal lattice. References [1] Shujun Hu, Shibo Li, Haolin Li, and Yang Zhou, Large-scale growth of TiB2 hexagonal platelets, Journal of Alloys and Compounds 690, 930-935, 2017. [2] Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu , Nanxi Miao, Tomofumi Tada, and Hideo Hosono, Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB, Nat. Commun. 10(1):2284, 2019.

Presenter: Phạm Tuấn Kiệt