Correction to "Quantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) Surface″.

[This corrects the article DOI: 10.1021/acs.jpcc.9b06539.].

The sticking probabilities of H2 on Cu(211) reported in Figure 11 were not correctly computed in our article, due to an error in how eq 11 was implemented. We have recalculated the sticking probabilities, and correct results are now presented in Figure here along with results for H2 + Cu(111), which were already correct in Figure 11 of our article.

Figure 1

Comparison between four sets of molecular beam simulations for H2 reacting on Cu(111) and Cu(211), using the SRP48 functional, and for normal incidence. Red dots correspond to QCT calculations for H2 reacting on Cu(111), green squares correspond to QCT calculations for H2 reacting on Cu(211), and blue squares correspond to QD calculations for H2 reacting on Cu(211).

The error does not affect the main conclusions drawn from Figure 11, nor does it affect the other conclusions drawn in the paper. More specifically, the results in Figure show that sticking probabilities can be computed accurately with the quasi-classical trajectory (QCT) method, as clearly shown by the comparison with quantum dynamics results. The conclusion applies for sticking probabilities as low as 10–3. Also, as found before in research on D2 + Cu(211),[1] for most incidence conditions the sticking probability is actually lower on the stepped Cu(211) surface than on the flat Cu(111) surface.

The correction made mainly leads to quantitative changes for the very broad and low average translational energy molecular beams of Rendulic and co-workers[2] shown in panel a. The quantitative effect of the correction on the molecular beam sticking probabilities shown in panels b–d of Figure is quite small.