Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface
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Abstract
We model monomeric vanadia adspecies on the CeO2(111) surface of composition VOn·Ce12O24 (n = −1, 0, ..., 4) using the DFT+U approach and statistical thermodynamics. At low oxygen pressure (10−9 atm), VO4 is the most stable species below 400 K; in the 400−900 K range, VO2 is stable; and above 900 K, VO becomes stable. In all of these systems, vanadium is stabilized in the +5 oxidation state. Using the energies of hydrogenation and oxygen vacancy formation as reactivity descriptors, we predict an enhanced reactivity of the vanadia/ceria system in Mars−van Krevelen-type oxidation reactions. At the origin of this support effect is the ability of ceria to stabilize reduced states by accommodating electrons in localized f states. We also calculate the frequencies of the normal vibrational modes of the supported VOn species and their infrared intensity.
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