The catalytic mechanisms operating at single metal sites remain inadequately understood . This lack of clarity complicates the rational design of new SACs and reliance on trial-and-error methods prolongs the development process. The specifics surrounding the interactions at the active sites are critical to improving their efficiency and discovering methods to stabilize these catalysts under operational conditions. A clearer understanding of the system perturbation can provide better insights to the reaction mechanism. This is our major focus here.