Heterogeneous catalysis plays a vital role in many industrial, environmental and chemical processes. Our group uses advanced computational tools based on density functional theory (DFT) and ab initio molecular dynamics (AIMD) to understand the underlying physical and chemical processes from an atomistic point of view on transition metal, metal oxide, and nanocluster surfaces. With this knowledge, we then try to design low-cost catalysts and improve their catalytic performance to achieve sustainable energy.
Li-ion Batteries (LIBs)
LIBs have attracted one of the most promising energy storage systems because of their high theoretical capacity and energy density. Our group uses state of the art computational techniques in the design and discovery of efficient electrolyte materials and outline design guidelines for electrolytes and their interfaces. We explore the degradation mechanisms at the electrolyte-electrode interfaces and provide solutions such as novel coating materials for improving their overall performances.
The hydrogen storage at ambient conditions is an important issue in developing renewable energies, which is not being solved up to now. Research in JCJ’s group is aimed at developing carbon-based materials using theoretical calculations and understand the interaction of hydrogen. In the development of hydrogen storage materials, it is essential to take into account that they should be able to adsorb efficiently hydrogen molecules and to release them on demand. Thus our group focus on decorating different metal atoms decorated heteroatoms doped graphene and study their hydrogen sorption and desorption abilities.
Dye-Sensitized Solar Cells (DSSCs)
As there is a tremendous interest in using solar cells for various applications, our research group is interested in designing novel low-cost solar cell components such as organic/inorganic dyes, electrolytes. We use first-principles calculations to improve fundamental understanding of the materials, dye-semiconductor interfaces, and dye regeneration mechanisms and enhance the device performances in terms of efficiency, stability, and processability.