Modelling the evolution of the reactivity with t OS is crucial for the design of catalytic materials and processes, as it describes the time span during which the mate-rial can effectively perform the desired chemical transformation. However, modelling the full catalytic progression at realistic temperatures, pressures and at the long time scales required to capture the t OS evolution of the reactivity from first principles is an inappropriate concept. Thus, systematic approaches for modelling the t OS -dependent catalytic behavior and for the design of improved materials are not well established.