Effect of the electronic structure on CO oxidation on Pd doped Ag(1 1 1)

We have used a first principles pseudopotential method to investigate the catalytic oxidation of CO on the Pd doped Ag(1 1 1) surface. The nudged elastic band method was applied to find the minimum energy path for the oxidation process and to give an explanation why the alloy surface is a better catalyst for this reaction than the corresponding elemental surfaces. The electronic structure is analyzed at the initial, transition and final states of CO oxidation on pure Pd and Ag(1 1 1) surfaces and on the Pd doped Ag(1 1 1) surface.