Storage and activation of methane - ab initio approach

DIPC Seminars

Prof. Joachim Sauer, Humboldt-Universitaet zu Berlin, Institut fuer Chemie, Berlin, Germany
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal, 4 (nearby the Facultad de Quimica), Donostia
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Storage and activation of methane - ab initio approach A method for the ab initio prediction of adsorption isotherms is presented which relies on a multi Langmuir model and the calculation of equilibrium constants for individual sites by quantum chemistry and molecular statistics [1]. Adsorbate-adsorbate interactions are included using the Bragg-Williams model. For adsorption of methane on the MgO(001) surface it is shown that the quantum chemical multilevel method applied (Hybrid MP2:PBE+D+ ΔCCSD(T)) yields adsorption energies with chemical accuracy (4 kJ/mol) [2]. This method is used for methane storage in metal-organic frameworks (MOF). The activation of C-H bonds at oxygen radical sites by H abstraction [3,4] and on morphological (corner sites) and electronic defects (F centers) by heterolytic splitting is exmined with respect to the oxidative coupling of methane on Li- doped and defective MgO catalysts. [1] K. Sillar, A. Hofmann, J. Sauer, J. Am. Chem. Soc. 131 (2009) 4143. [2] S. Tosoni, J. Sauer, Phys. Chem. Chem. Phys. 12 (2010) 14330. [3] K. Kwapien, M. Sierka, J. Döbler, J. Sauer, ChemCatChem 2 (2010) 819. [4] S. Feyel, J. Döbler, R. Höckendorf, M.K. Beyer, J. Sauer, H. Schwarz, Angew. Chem., Int. Ed. 47 (2008) 1946. * * * **Joachim Sauer** received the Dr. rer. nat. degree in Chemistry from Humboldt University in Berlin in 1974. He joined the Central Institute of Physical Chemistry of the (former) Academy of Sciences in (East-)Berlin in 1977, where he stayed till 1991. During this time he had several research stays with Rudolf Zahradnik in Prague and also with Reinhart Ahlrichs in Karlsruhe. In 1985, he received the Dr. sc. nat. degree from the Academy. After the German unification he worked for one year (1990/91) for BIOSYM Technologies in San Diego and continued to serve as an advisor to this company and its successors (Molecular simulations, now Accelrys) till 2002. From 1991 to 1996 he was head of the Max Planck Research Group “Quantum Chemistry” at Humboldt University in Berlin. Since 1993 he is full Professor of Physical and Theoretical Chemistry at this University. In 2006 he became an external scientific member of the Fritz Haber Institute in Berlin (Max Planck Society). His research has explored the application of quantum chemical ab initio methods and the use of molecular modelling in chemistry, notably in the area of the structure, dynamics and reactivity of solid catalysts including zeolites and transition metal oxides. Since 1991 he is chairman of the Colloborative Research Center of the German Science Foundation "Aggregates of transition metal oxides" and he is founding member of the center of excellence UNICAT in Berlin. Sauer received several awards including the "Friedrich-Wöhler-Preis" of the Chemical Society of the GDR (1982), the Chemistry Award of the Academy of Sciences of Göttingen (1991), and the Alexander von Humboldt-Award of the Belgian National Fonds (1998). He is member of the Berlin-Brandenburg Academy of Sciences and Humanities (since 1995), the German Academy of Sciences Leopoldina (since 2007), and the Academia Europaea (since 2009).