High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111)

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of H2/Cu(111). The potential energy surface is obtained from density functional theory calculations. Two regimes of dynamics are found: at low energies sticking is determined by the minimum energy barrier and at high energies by the distribution of barrier heights. Experimental results are well reproduced qualitatively, but some quantitative discrepancies are identified as well. © 1994 The American Physical Society.