Structure and reactivity of Pd doped Ag surfaces

Segregation at the PdAg(111) surface: Electronic structure calculations

“…Pd and its alloys are important materials in chemical industry as catalysts and in hydrogen technology as storage and sensor materials. [5][6][7] In addition, the PdAg alloy is also interesting from a theoretical point of view as an example of alloys having continuous solid solubility in the fcc crystallographic structure.…”

Effect of the electronic structure on CO oxidation on Pd doped Ag(111)

“…The reason for this is twofold; on one hand, O 2 has a low dissociation probability on Ag(1 1 1) [1] and, on the other hand, CO desorbs easily from the surface. We have shown earlier [2] that the latter property can be changed by Pd doping. Here we discuss the CO oxidation reaction in detail, using the electronic structure information to explain why the reaction proceeds differently on the Pd doped Ag(1 1 1) surface than on the corresponding elemental surfaces.…”

“…2). However, the atomic O and Pd bands are strongly hybridized and shifted to lower energies compared to the case without the CO adsorbate [2], a feature which can be related to the larger desorption energy of CO on oxygen precovered Pd doped Ag(1 1 1) surface compared to that on the oxygen precovered pure Ag(1 1 1) surface. The p-LDOS of CO and the p-LDOS of O do not overlap considerably implying that CO and O do not interact directly at the initial state.…”

“…1 [2]. Thus the initial configuration chosen for the oxidation process is the one with O at the fcc1, and CO is located at the fcc2 site in a vertical position the carbon head closer to the surface.…”