Using advanced density functional theory methodologies, we are interested to investigate the different catalytic reactions on surfaces or clusters by identifying the possible transition states, intermediates and reaction pathways. We are studying the reaction mechanism step by step followed by the detailed kinetics and thermodynamics analysis to find out the reaction possibility and extent of possible products. We currently pursue active catalysis research in different important areas such as conversion of molecular dinitrogen (N2) into ammonia; CO2 reduction into value added chemicals; ORR, HER; regioselective and stereoselective organic reactions; and understanding the different reaction phenomena related to the atmospheric chemistry.