Research Interests

Conversion of Small Molecules into Value-Added Products Using Metal or Metal-Free Based Catalysts 

• Utilze computational chemistry methods, particularly DFT and ab initio methods, to study catalytic conversion of light alkanes (methane, ethane, propane) into value added products.

• Elucidate detailed reaction mechanisms by identifying key intermediates, transition states, and energy barriers on catalyst surfaces.

• Investigate the role of metal-based and metal-free catalysts in governing activity, selectivity, and over-oxidation pathways.

• Rationally design and computationally screen catalysts to optimize selectivity toward value-added products like methanol, formaldehyde, and propylene.

• Support sustainable chemical transformations by guiding the development of efficient, selective, and environmentally benign catalytic systems.