Duy Le

Duy Le is an Assistant Professor at the University of Central Florida (UCF) affiliated with the Computational Materials for Energy and Technology (CoMET) research group. His work focuses on computational modeling of energy materials at the atomistic scale.

• Research Areas: Electrocatalysis, Thermocatalysis, Battery Materials, Molecular Electronics, Quantum Devices
• Methods: Density Functional Theory (DFT), Molecular Dynamics, Kinetic Monte Carlo (KMC), Microkinetic Modeling, Machine Learning

The CoMET group investigates fundamental behaviors of energy materials through atomistic simulations and develops predictive computational frameworks. Recent publications emphasize CO2 reduction mechanisms, topological surface states, and single-atom catalyst designs using advanced quantum and classical modeling techniques.

• Key Article Trends: 6/2025-2025 focus on CO2 electroreduction with metallic catalysts (Au/Pt), 2024-2023 studies explore single-atom coordination effects, superconductivity in FeSe films, and solvent models for electrochemical interfaces.
• Technical Scope: Bridges ab initio calculations with multiscale simulations to address challenges in catalytic efficiency, quantum material properties, and energy storage systems.

The research group actively seeks postdoctoral researchers and graduate students. Detailed publications and contact information are available through the UCF website.