Mixing properties of Al₂O₃(0001)-supported M ₂O₃ and MM′O₃ monolayers (M, M′ = Ti, V, Cr, Fe)

Abstract Considering the importance of sub-monolayer transition metal oxides supported on another oxide in many industrial processes, with help a DFT + U approach, we provide information structural and electronic properties pure M 2 O 3 mixed MM ′O monolayers ( , ′ = Ti, V, Cr, Fe) an α -Al (0001) support. With their structure prolongation alumina corundum lattice, have non-equivalent surface interface cations, which leads to two different cation configurations oxides. In all cases, interfacial charge transfer is weak, but strong cation–cation electron redistributions may take place as TiVO TiFeO VFeO TiCrO actual redox processes lead oxidation states from expected +3 value. We show that tendency mixing relies interplay between very driving forces. Cation–cation reactions, most strongly stabilise configurations, preference for given position monolayer, because energy reasons, strengthen, weaken or even block tendency. By comparison results obtained bulk ilmenite, free-standing MLs deposited substrates, evidence flexibility function size, dimensionality nature support, lever tune specific applications.