Light olefins are one of the most important feedstocks for the polymer industry. Among these ethylene and propylene are highly desirable, as they undergo polymerization to give two of the most widely used polymers in the world, polyethylene and polypropylene. It has been estimated that India would run into propylene deficit by 2030, as the propylene demand would hit 10 million tonnes per annum. To meet this growing propylene demand, better alternatives to the conventional cracking processes need to be developed as these cracking processes are highly energy demanding and give low olefinic selectivity. Hence, direct dehydrogenation technologies for producing light alkenes, have gained much attention. Among these, the Oxidative Dehydrogenation (ODH) process is a promising candidate for obtaining light alkenes. But the major challenge of ODH is overoxidation of the products and thereby low alkene selectivity. Ceria (CeO2) based materials are one of the promising oxidation catalysts and their potential in catalysing light alkane ODH has not been explored extensively. In this context, this project aims at developing kinetic models and mechanistic insights into the Propane ODH process over Ceria based catalytic systems using a multiscale simulation and modelling approach. This would involve computational design of Ceria based catalysts, comprehensive mechanistic and kinetic studies of Propane ODH, deep dehydrogenation and oxidation at the atomistic and mesoscopic scales using Density Functional Theory (DFT) and Kinetic Monte Carlo (KMC) simulations. The project would also offer suitable strategies to enhance propene selectivity, which can aid in the design of a full-scale commercial process.