Research
Design and characterization of low-dimensional materials using density functional theory (DFT), with current focus on hydrogen storage, catalytic applications, energy conversion, and metal–sulfur battery systems.
Projects
1. Metal–Sulfur Battery
Identifying anchoring materials to minimize the polysulfide shuttle effect using computational methods.
2. Material Modeling
Development of novel materials through ab initio computational approaches.
3. Hydrogen Economy
- Production: identifying catalysts for hydrogen generation with reduced overpotential requirements.
- Storage: screening 2D materials for high gravimetric hydrogen storage capacity.
HER on
doped Biphenylene, IJHE 2023 →
Sc-decorated
Biphenylene, SEF 2023 →
Zr-decorated γ-graphyne, IJHE 2022 →
Y-decorated
holey graphyne, Nanotechnology 2022 →
V-decorated Biphenylene, IJHE 2023 →
4. Quantum Dots
Investigating the stability and electronic/optical characteristics of quantum dots.
5. Thermal Properties
Calculation of thermal conductivity by solving the phonon Boltzmann transport equation, and determination of thermoelectric properties through the electronic Boltzmann equation.