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Adsorption dynamics of O2 on Cu(1 0 0) |
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| Authors: | M. Alatalo A. Puisto |
| Affiliation: | a Department of Electrical Engineering, Lappeenranta University of Technology, P.O. Box 20, FIN-53851 Lappeenranta, Finland b Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT, Finland c Department of Chemistry, University of Oulu, P.O. Box 3000, FIN-90014 University of Oulu, Finland |
| Abstract: | We have studied the adsorption of O2 on the Cu(1 0 0) surface using both static potential energy surface (PES) calculations and ab initio molecular dynamics. The dynamical calculations complement the PES results, revealing steering effects which could not be predicted based on the static calculations only. We study the effect of oxidation and Ag doping on O2 adsorption dynamics. The results are discussed in the light of recent molecular beam experiments. |
| Keywords: | Adsorption Computer simulations Copper Density functional calculations Defects Molecular dynamics Oxidation Oxygen Silver |
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