A DFT plus U study of V, Cr and Mn doped CeO2(111)

Density functional theory calculations corrected by on-site Coulomb interactions have been performed on CeO2(111) surfaces doped with three different transition metals, namely V-CeO2(111), Cr-CeO2(111) and Mn-CeO2(111). The unique physicochemical properties and catalytic reactivities of these doped surfaces were carefully studied, and specifically, the oxygen formation energies and CO reactions with surface 0 at different sites were systematically calculated. It has been shown that the dopants can help to form surface oxygen vacancies and increase surface reactivities, and in particular, Mn doped surface gives the best performance in surface reactions. (C) 2017 Elsevier B.V. All rights reserved.