J Phys Chem A 2021 Jun 21. Epub 2021 Jun 21.
Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, via G. Campi 103, Modena 41125, , Italy.
Ceria (CeO) is a well-known catalytic oxide with many environmental, energy production, and industrial applications, most of them involving water as a reactant, byproduct, solvent, or simple spectator. In this work, we parameterized a Ce/O/H ReaxFF for the study of ceria and ceria/water interfaces. The parameters were fitted to an training set obtained at the DFT/PBE0 level, including the structures, cohesive energies, and elastic properties of the crystalline phases Ce, CeO, and CeO; the O-defective structures and energies of vacancy formation on CeO bulk and CeO (111) surface, as well as the absorption and reaction energies of H and HO molecules on CeO (111). Read More