“…The use of slab models, given their possibilities, accessibility, and moderate computational expenses, has become the de facto workhorse in the last two decades; particularly when modeling reactivity at high coverage regimes of the clean surfaces, [68][69][70] although lately the increased computational resources allowed studying situations at a low coverage, [71][72][73] and including also surface defects such as vacancies, [74][75][76] subsurface species, [77][78][79] surface atoms, [80][81][82] and so on. Notice that slab models also permit to represent regular defects, such as surface steps, see Figure 2(a), by using vicinal surfaces slab models, [83][84][85] allowing also chemical resolution studies on chiral surfaces.…”