Surface composition and structure play a critical role in surface reactions and interactions which is of interest for 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 due to their unique reactivity and selectivity but also for surface stability and corrosion resistance of alloys. Here we explore the effect of surface alloying on surface interactions and reactions and seek to identify correlations between formation energies of the surface and its reactivity. We use density functional theory calculations of adsorbate interactions with different facets, (100) and (111), of pure Ni and different Ni-based surface alloys as well as Ni in different host metal to explore the effects on surface interactions. We find that the addition of surface alloying atom has little effect on the binding of CO and C but the surface structure has a large effect on C binding. On the other hand, O binding is highly dependent on the alloying element due to the 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 illustrating how surface structure and compositions effects different reaction intermediates differently and how that can affect the overall reaction.<br/><br/>

Trends in adsorbate interactions and reactivity with bimetal surfaces

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.