Research Area

The Computational Materials Science Group at LESC uses atomistic scale modeling to provide predictive understanding of Li-ion battery materials physicochemical properties.

We employ highly accurate first-principles and classical molecular dynamics techniques to study the electronic structure and energetics of anode, bulk electrolyte, cathode, and interface systems on massively parallel supercomputers. These computational chemistry approaches are performed in close collaboration with experimentalists via a complimentary research strategy with the aim of designing functional state-of-the-art battery materials.

Highlighted Publications:

1. Y. S. Meng, M. E. A.-d. Dompablo, (invited review) “First principles computational materials design for energy storage materials in lithium ion batteries“, Energy & Environmental Science, 2009, 2, 589

2. B. Xu, C. R. Fell, M. Chi, and Y. S. Meng, “Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study“, Energy & Environmental Science, 2011, 4, 2223

3. T. A. Wynn,  C. Fang,  M. Zhang,  H. Liu,  D. M Davies,  X. Wang,  D. Lau, J. Z Lee,  B.-Y. Huang,  K. Z. Fung,  C.-T. Ni  and  Y. S. Meng “Mitigating Oxygen Release in Anionic-Redox-Active Cathode Materials by Cationic Substitution through Rational Design“, JMCA 2018, 6, 24651

4. I.-H. Chu, M. Zhang, S. P. Ong, and Y. S. Meng, “Handbook of Materials Modeling-Battery Electrodes, Electrolytes, and Their Interfaces”