Heterogeneous Catalysis is an important research area for energy, environment and sustainability. Within this domain, computational approach using density functional theory provides detailed understanding about the nature of catalyst's active sites and elucidate mechanistic insights of a particular catalytic process. This study essentially goes into characterizing catalyst for their electronic structure which are crucial for understanding and improving of their performance in a particular process reaction. Moreover, this first-principles approach guide us to design materials at their nanoscale for potential application. The ultimate goal is to develop materials with improved performance for desired chemical transformations combining computational and experimental results.