A negative value of E ads indicates an exothermic chemisorption process. Methane decomposition (CH 4 → CH 3 + H) reaction is studied by employing Climbing Image -Nudged Elastic Band (CI-NEB) method and Improve Dimer (ID) method and activation barriers are reported. Three images are considered for TS calculations using a force convergence of 0.1 eV/Å . The transition state structure is conrmed by vibrational frequency analysis, and zero point energy correction is applied in all the cases. Projected Density of States (pDOS ) are calculated with denser k-mesh using LOBSTER 3336 to understand the site-specic ad-sorption pattern. Finally, Mulliken charges are calculated for all the atoms on the surface, providing insights into the quantitative charge transfer.