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We have performed ab initio Density Functional Theory (DFT) based calculations to observe the reactivity of the Pd(211) and Cu(211) surfaces towards O 2 . In order to properly address the adsorption dynamics, the static potential energy surface calculations have been complemented with first principles molecular dynamics calculations, which reveal interesting steering effects that complicate...
We have studied the adsorption of O 2 on the Cu(100) 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 O 2 adsorption dynamics. The...
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