DFT study of the moiré pattern of FeO monolayer on Au(111).

Abstract

Metal oxides are a class of material of particular interest for catalytic purposes. Among them the iron oxide as a monolayer supported on gold, FeO/Au, stands out for its capability to promote the CO oxidation and the dissociation of O2 and H2. In this work, we use density functional theory calculations to characterize interfacial properties of this heterostructure. We consider a FeO/Au realistic model system, managing to reproduce the moiré pattern experimentally found. Specific features of the high-symmetry domains of the moiré are identified, providing a robust ground for establishing a structure-activity relationship and guessing how the surface would behave in catalytic conditions. We also describe a strategy to model smaller systems representative of each high-symmetry domains of the moiré, which will be useful in the future to model catalytic reaction mechanisms.