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. Due to their growing demand, there has been growing inte rest in alternate propylene production technologies to supplement the conventional cracking-based processes as they are high energy demanding and yield low olefinic selectivity. The Oxidative Dehydrogenation (ODH) of light alkanes is a promising candidate, as it is exothermic and offers a direct means of obtaining light alkenes. Ceria (CeO2) based catalysts are known for their oxidation capabilities, and their potential in catalyzing light alkane ODH is beginning to find expression. One of the major roadblocks is the overoxidation of both alkanes and the formed alkenes. This can be addressed by the careful design of ceria-based catalysts with optimal oxidizing capabilities, which require a detailed understanding of their innate reactivities at atomistic scales. In this context, this project aims to develop suitable strategies to understand and design Ceria nanorod and nanoparticle-based catalysts (single and multi-component) for enhancing propene selectivity by first-principles-based calculations under Density Functional Theory (DFT) framework. Using catalyst models developed using ab-initio thermodynamics and computational vibrational spectroscopic analyses (Raman and IR), detailed mechanistic insights were developed and validated for propane ODH and oxidation reactions, accounting for the catalytic surface site heterogeneities. The obtained insights were used to offer comprehensive recommendations and design strategies pertaining to Lewis Base additions and Transition metal doping/modulation of Ceria and Ceria-supported Vanadia catalysts for propane ODH and other partial oxidation reactions.