| Abstract
| - The extended LEPS of O2−Cu single crystal plane systems is constructed by means of 5-MP (the 5-parameterMorse potential). Both the adsorption and dissociation of O2 on Cu low-index surfaces are investigated withextended LEPS in detail. All critical characteristics of the system that we obtain, such as adsorption geometry,binding energy, eigenvalues for vibration, etc., are in good agreement with the experimental results. Ourcalculated results suggest there are many differences between O2−Cu (110) and O2−Pd (110) systems. Ona Cu (110) surface, O2 adsorbs in a tilted configuration and there are two lowest energy dissociation channelsalong the [001] and [11̄0] directions, respectively. We speculate that the adsorption geometry of O2 on themetal surfaces relates to the lattice constant of metal. Meanwhile, We use the concepts of the moleculardissociation limit and the surface dissociation distance to analyze again the dissociation mechanism of the O2on the low-index surfaces.
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