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Recent Updates
New Publication in Small. Our latest work, "Surface-Engineered LSCF Electrode via PrNi0.7Co0.3O3-δ Infiltration for Superior Performance and Stability in Reversible Protonic Ceramic Cells", has been published in Small by Wiley Online Library. In this study, I contributed the density functional theory (DFT) calculations, investigating the oxygen evolution/reduction reaction energetics and the role of oxygen vacancies in pristine and defective PNC structures. The calculations reveal how defect engineering modifies reaction energetics and enhances catalytic activity, providing atomistic insight into the experimentally observed improvement in electrode performance and stability. The combined theoretical and experimental results demonstrate an effective surface-engineering strategy for high-performance reversible protonic ceramic cells.
Research Interest
I employ multiscale simulations based on first-principles calculations, including GW and Bethe-Salpeter equation (GW+BSE) methods, ab-initio non-adiabatic molecular dynamics (NAMD), and molecular dynamics (MD) simulations. My research focuses on understanding the failure mechanisms of photoanodes and photocathodes and designing improved alternatives. I am particularly interested in renewable energy applications and high-performance materials for sustainable energy technologies.
Technical Expertise
I use computational tools such as VASP, LAMMPS, Quantum ESPRESSO, Materials Studio, and COMSOL for materials modeling and multiscale simulations. My workflow integrates Python and Linux scripting for data analysis, automation, and custom code development, alongside Mathematica for symbolic computations and algorithm design.
Teaching Experience
I lecture on computational materials science and solid-state physics, covering topics such as density functional theory (DFT), molecular dynamics, electronic structure analysis, and material property prediction. Detailed syllabi and course content are available in the Teaching section.