“…As is the case for the adsorption of the first molecule, our calculations indicate that the adsorption of a second methanol molecule is barrierless. This is in agreement with the overall experimental picture [7,8,11,12] pointing out to a saturation coverage 2 As the adsorption energy for the mol O structure is around 15 kcal/mol (corresponding to a thermal activation energy of 220 K) and the activation energy for the complete dissociation process is close to 58 kcal/mol (corresponding to a thermal activation energy around 850 K), the desorption is more likely to be observed than the dissociation process, but the latter event is not forbidden. of around 0.5 ML, i.e., one methanol molecule per dimer.…”