Li-ion and Na-ion Batteries
Atomistic simulations accelerate the development and optimization of intercalation batteries by providing molecular-level insights to predict the performance and stability of new materials, optimize ion transport, and mitigate degradation mechanisms before ever stepping foot in a lab.
My research centers on three key areas:
- Characterization and performance prediction of novel cathode materials;
- optimization of ionic conduction in electrolyte mixtures; and
- understanding the molecular processes behind solid electrolyte interphase (SEI) initiation and evolution.
Related Publications
Interfacial Atomistic Evolution in Sodium-Ion Battery using a Graph-Theoretic Approach
Enhanced stability of spinel LiMn1.5Ni0.5O4 with V doping for high-voltage Li-ion batteries in organic and ionic liquid electrolytes
DMC matters: the role of dimethyl carbonate in SEI formation on oxygen functionalized anodes
The crystal chemistry and reactivity of ternary Na2Fe3Cl8 from the NaCl-FeCl2 system and its potential application as coating layer for cathode in sodium ion batteries
Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field
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