Static force fields simulations of reduced CeO2 (110) surface: Structure and adsorption of H2O molecule

The CeO2(110) surface properties are largely involved in the catalysis, energy and biological phenomenon. The Static Force Fields simulations are able to describe large atomic systems surface even if no information on the electronic structure can be obtained. We employ those simulations to study the formation of the neutral 2Ce'V-Ce(O)center dot center dot cluster. We focus on seven different cluster configurations and find that the defect formation energy is the lower for the 1N-2N configurations. Two geometries are possible, as it is the case for the ab initio studies, the in plane and the more stable bridging one. We evidence the modifications of the surface energy and the Potential Energy Surface due to the presence of the 2Ce'V-Ce(O)center dot center dot defect. The physical adsorption of a water molecule is calculated and the geometry described for all the cluster configurations. The H2O molecule physisorption stabilizes the Ce(110) surface and the presence of the 2Ce'V-Ce(O)center dot center dot defect increases this effect. (C) 2017 Elsevier B.V. All rights reserved.