Research Interests

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

• Utilize density functional theory (DFT) to study the 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. Further, investigate the roles of metal-based and metal-free catalysts in governing activity, selectivity, and over-oxidation pathways.

• To gain in-depth mechanistic insights using quasi-restricted orbital (QRO) analysis, intrinsic bonding orbital (IBO) analysis, distortion-interaction analysis (DIA), rate constants calculation using the Eyring equation, and non-covalent interaction (NCI) analysis.

• Applying ab-initio methods to multiconfigurational systems, where more than one electronic configuration takes part in the reaction mechanism.