Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory
O 36.101: Poster
Dienstag, 1. April 2014, 18:30–22:00, P1
Catalytic oxidation of HCl over CeO2 within kinetic Monte Carlo simulations — •Stefano Mattiello1, Stefan Kolling1, Christian Heiliger2 und Herbert Over3 — 1Institut für Mechanik und Materialforschung, Technische Hochschule Mittelhessen, Gießen, Germany — 2I. Physikalisches Institut, Justus-Liebig-Universität Gießen, Germany — 3Physikalisch-Chemisches Institut, Justus-Liebig-Universität Gießen, Germany
Understanding of catalytic oxidation of HCl over CeO2 is a challenging task for theoretical as well as experimental solid state physics. In particular, the role of the elementary reaction steps in the entire process is not yet completely understood. Within kinetic Monte Carlo simulations the different reaction steps can be investigated. In order to achieve ab initio calculations the input for the simulations, i.e. energy barriers for the microscopic reactions, have to be determined by density functional theory (DFT). For the time being we focus on the oxygen sub-lattice. We investigated the possibility of ad- and desorption of oxygen on the ceria (111)-surface as well as the diffusion of the oxygen vacancies on the surface and in the bulk. In particular the agglomeration of vacancies on the surface has been considered. The competition between the different elementary reactions was also investigated in detail.