Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 12: Oxides and insulators: Adsorption

O 12.11: Talk

Monday, March 22, 2010, 17:30–17:45, H33

Coupled cluster calculations for NO and Au adsorption on CeO₂ using the method of increments — Carsten Müller and •Beate Paulus — Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin

CeO₂ is an active constituent in today’s car catalysts where it assists in the reduction of NO_x to N₂. Here we present results from first principles CCSD(T) calculations for NO physisorption on the CeO₂ (111) surface. Many first principles methods fail to describe the physisorption phenomenon. The main binding force is dispersion, which is neglected in the Hartree-Fock theory, not included in common DFT functionals, but recovered by many-body methods such as MP2 or the coupled cluster method. Here we apply this theory in the framework of a local correlation scheme called "The Method of Increments". It was successfully used to determine the adsorption energies for CO and N₂O on the CeO₂ (111) surface [1,2]. Now we extend the method to the adsorption of open-shell molecules like NO and to open-shell atoms like Au.

[1] C. Müller, K. Hermansson, and B. Paulus, Chem. Phys. 362, 91 (2009).

[2] C. Müller, B. Paulus, and K. Hermansson, Surf. Sci. 603, 2619 (2009).