Molecular dynamics studies of dissociation of O2 on Ag(111) surface Original Research Article

Full dimensional molecular dynamics studies have been carried out within a quantum-classical framework for the dissociation of O2 on Ag(111). Couplings among three potential energy surfaces were included to represent the nonadiabatic character of the dynamics. The dissociation probabilities (S0) as a function of initial kinetics energies (Ei = 0.1–1.0 eV), incident angles (θp) are obtained. The surface temperature effect is also investigated. The results reveal complicated initial incident kinetic energy and surface temperature dependences of the O2 dissociation on Ag(111). The simulation shows that the dissociation is favoured for the incident O2 parallel to the surface of 0.1 eV but perpendicular to the surface at 1.0 eV. This suggests that both peroxo-like (O22−) and superoxo-like (O2−) species may be present on Ag(111) but one dominates over the other at different incident energies. Comparisons with experiments and two dimensional calculations are made.