Research Overview

My research focuses on accelerating the discovery and design of novel materials for energy applications through advanced computational methods. I leverage a combination of first-principles calculations, data-driven approaches, and collaborative experimental validation to address critical challenges in sustainable technology.

Key Research Areas

Solid-State Batteries

Designing and optimizing solid electrolytes and electrode materials to improve ion conductivity for next-generation energy storage.

  • Factors influence ion conduction
  • Ion conduction mechanisms
  • Role of framework anion in cation transport

Hydrogen Storage Materials

Investigating materials with high hydrogen storage capacity and favorable thermodynamics for efficient and safe hydrogen storage and release, crucial for a hydrogen-based economy.

  • Metal hydrides and complex hydrides
  • Surface adsorption mechanisms
  • Kinetic improvements for H2 uptake/release

Barocaloric Materials

Exploring novel materials exhibiting large barocaloric effects for eco-friendly and efficient solid-state refrigeration technologies, offering alternatives to traditional gas-compression systems.

  • Pressure-induced phase transitions
  • Entropy changes under pressure
  • Computational screening for new compounds

Computational Methodologies

Density Functional Theory (DFT)

Utilizing first-principles calculations based on DFT to accurately predict material properties, and electronic structure. These are foundation for understanding atomic-level interactions .

Ab Initio Molecular Dynamics (AIMD)

Performing AIMD simulations to study dynamic processes at finite temperatures, such as ion diffusion in solid electrolytes or phase transitions, providing insights beyond static DFT calculations.

Machine Learning in Materials Science

Applying machine learning techniques, including high-throughput screening and active learning, to discover new materials and accelerate property predictions, reducing the need for exhaustive traditional simulations.

Interested in collaboration or learning more about specific projects?

Contact Me About Research