Alloy structure of rare earth Ce with Pt base metal, and the adsorption of CO

Abstract

The alloy structure of Ce and Pt inter-metallics is investigated with density functional theory. A systematic analysis of different alloy structures and surface terminations, as well as adsorption of CO in different sites and at different adsorbate coverages is presented. Our results can be used to address different experimental reports regarding adsorption of CO on these alloy surfaces. A calculations of surface energies reveal the most stable structures at different phases. It has been investigated that under various conditions, different alloy structures appear as stable. Analysis with adsorption energies, charges, and vibrations can aid in deciding a favoured stable geometries. Results show that CePt5 is likely a more stable and realistic structure than CePt3.