Storage and activation of methane - ab initio approach
DIPC Seminars
- Speaker
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Prof. Joachim Sauer, Humboldt-Universitaet zu Berlin, Institut fuer Chemie, Berlin, Germany
- When
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2012/05/22
14:00 - Place
- Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal, 4 (nearby the Facultad de Quimica), Donostia
- Add to calendar
-
iCal
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).