Metal Ion Batteries

The development of high-performance rechargeable batteries requires a comprehensive understanding of interfacial processes and ion transport mechanisms at both anode and cathode materials. This work focuses on the computational investigation of graphene-based anodes and vanadium oxide cathodes to enhance the performance of next-generation lithium-ion and lithium–sulfur batteries.

Using density functional theory (DFT) and molecular dynamics (MD) simulations, the study systematically explores key processes including Li⁺ adsorption, diffusion, and interfacial stability, as well as the formation and evolution of the solid electrolyte interphase (SEI). Particular attention is given to the role of atomic structure and surface chemistry in governing ion transport and electrochemical behavior.

The integrated simulation framework enables the evaluation of critical performance metrics such as energy efficiency, cycle life, and capacity. By correlating atomic-scale mechanisms with macroscopic battery performance, this work provides fundamental insights and design strategies for optimizing electrode materials.

This research contributes to the rational design of advanced battery systems with improved stability, higher capacity, and enhanced long-term cycling performance.

#DFT #MolecularDynamics #BatteryMaterials #EnergyStorage #MetalIonBattery 

Selected Publications

1.Minh Tam Le, Liang-Yin Kuo*, Yi-Zhan Wu, Martin Ihrig, Nguyet N. T. Pham*. Enabling Fast-Charging and High Specific Capacity of Li-Ion Batteries with Nitrogen-Doped Bilayer Graphdiyne: A First-Principles Study. Batteries & Supercaps, e202400352.

2.Nguyet N.T. Pham*. Nitrogen doping effects on the physical and chemical properties of bilayer graphdiyne: A density functional theory approach. Applied Surface Science Advances 11 (2022): 100301.

3.Nguyen, Nam Phuong, Nhi YT Khong, Chia-Huan Liu, Tran Van Man, Liang-Yin Kuo, Kuan-Neng Chen, and Nguyet N. T. Pham*. "Tuning interlayer water content for optimized stability and mechanistic insights in bilayered V2O5∙ nH2O cathode material for Zinc (Magnesium)-ion batteries: A DFT and AIMD study." Applied Surface Science Advances 32 (2026): 100948.