The surface temperature effect on the dissociative sticking of N2 on Fe(111)

We present the first realistic calculation of the surface temperature effect on the dissociative sticking probability of molecular nitrogen on Fe(111). Extensive quantum dynamical calculations show that, depending on the impact point in the unit cell, the sticking probabilities can increase as well as decrease as a function of the surface temperature. The magnitude of the temperature effect on randomly chosen impact points is comparable with the experimental observation. Since only a small fraction of the impacts give a significant contribution to the sticking and the alternating temperature effect, a huge computational effort will be required to obtain a converged average value which can be compared directly with experimental results.