Paper BI+AC+AS+HC+NS+SS+TF-WeA11
Invited Talk-Future Stars of AVS Session: Trends in Adsorbate Interactions with Bimetal Surfaces

Wednesday, October 24, 2018, 5:40 pm, Room 104B

Surface chemistry plays an important role in a large range of applications and technologies, such as catalysis and electrocatalysis, device fabrication through film growth, and degradations through oxide formation, carbonization, and corrosion. Bimetal surfaces are of increasing interest for single atom catalysis and corrosion resistance of alloys. Previous studies have shown correlations between adsorbate interactions and d-band shifts for different metals as well as for alloying effects of metal sandwich structures, but for mixed metal surfaces the nature of the adsorption site can change (ensemble effect) as well as the number of electrons in the surface layer which effects the d-band center. Here we explore correlations of adsorbate interactions with mixed metal surfaces through density functional theory calculations of adsorbate interactions with different facets, (100) and (111), of pure Ni and eleven Ni-based surface alloys as well as Ni in different host metal. We find that the addition of surface alloying atom has little effect on the binding of CO and C but C binding varies for different facets. On the other hand, O binding is highly dependent on the alloying element due to ensemble effect. This has an interesting effect on the predicted reaction energies of CO dissociation which is endothermic on the (111) facet and exothermic on the (100) facet governed by C interactions but the changes in the reaction energy within each facet are mostly governed by the ensemble effect on O adsorption. The relationship between the formation energy of the mixed metal surface and adsorbate interactions will also be discussed.