CO2 adsorption on the pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra by first principles simulations

Abstract

First principles simulations of carbon dioxide adsorbed on the ceria (CeO2) (111) surface are discussed in terms of structural features, stability, charge transfer, and vibrational modes. For this purpose, different density functional theory methods, such as Perdew-Burke-Ernzerhof (PBE) PBE and Hubbard correction, hybrid functionals, and different basis sets have been applied and compared. Both the stoichiometric and the reduced (111) surfaces are considered, where the electronic structure of the latter is obtained by introducing oxyg Show more