The state-of-the-art DFT studies have successfully predicted many catalytically relevant features such as adsorption energetics, scaling relationships, thermodynamics, and kinetics. One of the important drawbacks with these DFT methods is the inadequacy of exchange-correlation (XC) functional to account for the non-local, long-range dispersion interactions, which are vital in accurately determining the catalytic interactions and reaction mechanisms. Robust wave function-based approaches like coupled-cluster theory and quantum Monte Carlo (QMC) simulations can facilitate an accurate determination of correlation energy. However, the high computational cost associated with such methods limits their applications to smaller systems. In this respect, different affordable models and methods have been proposed and widely used for treating dispersion interactions in surface catalysis studies. Grimmie et al. proposed the DFT-D methods which involve the addition of semi-empirical correction term using interatomic potentials for a better description of long-range interactions. Later, non-local van der Waals density functional (vdw-DF) methods were introduced by Dion et al. , which calculates the non-local correlation energy without any empirical considerations. These methods have been reported to work well to describe layered systems such as graphite and metal-organic frameworks. Furthermore, the recent methodological advancements have given rise to methods like many-body dispersion energy method (MBD@rsSCS) based on random-phase approximation by Tkatchenko et al. and dispersion-corrected atom-centered pseudopotential method by von Lilenfield et al. , which take account of long-range electron correlation with higher accuracy. These dispersion corrected DFT methods have been scrutinized for their accuracy in the prediction of properties of catalytic interest. First and foremost, these methods significantly differ in the prediction of structure-related properties of catalyst surfaces. In particular, despite the improvement in a better description of adsorption scenario, vdw-DF functionals have been known for wrongly predicting the lattice constants of metals owing to their repulsive behavior at short interatomic distances. Yuan et al. reported a higher accuracy in adsorption energies of HCOOH/HCOO species on Pt(111) surface with reference to experiment by using both semiempirical dispersion correction methods and optimized van der Waals functional based methods. Though van der Waals interactions are more dominant for physisorption of organic molecules such as benzene, naphthalene, variations in dispersion correction methods have been significantly affecting the interactions of smaller molecules. For instance, a high agreement in CO2 adsorption energy on Cu (111) surface is obtained by using PBE-D2 and optB86b methods within the experimental range. Apart from the changes in the interaction of intermediates with catalyst surface, the catalytic reaction mechanism has also been affected by the inclusion of dispersion interactions. Pham et al.