Electrocatalysis has been appraised as an area of tremendous importance owing to its supreme role in empowering the development of renewable energy-related materials to meet the proliferating energy demand. Very recent decades have witnessed profound advancement in this area by introducing fuel cells, batteries, hydrogen storage materials, and photocatalysts to resolve the burgeoning energy crisis by successfully utilizing the results obtained from extensive studies on electrocatalytic reactions. Oxygen reduction reaction (ORR) is one of the well-known and widely studied electrocatalytic reactions occurring in the cathode of proton exchange membrane (PEM) fuel cells. It is the sluggish nature of ORR which renders challenges in attaining the expected efficiency of the fuel cell in spite of its desirable properties like high thermodynamic efficiency, energy density and zero emission. Pt based catalysts retain the dominancy in fuel cell catalysis regime irrespective of development of several non-Pt catalysts because of the vulnerable nature of later in fuel cell working conditions. Therefore scrutinizing ORR activity of Pt based catalysts is a core objective of fuel cell research. Ample attempts to unravel the complex mechanism and improve the energetics of ORR have been carried out so forth, among which computational studies, especially within the framework of density functional theory (DFT), have contributed to a significant extent. For example, the first theoretical explanation for the origin of ORR overpotential generation was given by Norskov et al. grounded on the binding energy descriptor-based approach along with a screening of activity of various catalysts. An impactful experimental validation of this study was done by Stamenkovic et al. by synthesizing alloy-based catalysts with lesser binding energy for ORR intermediates in 0.1M HClO4 at room temperature.