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Advanced experimental and theoretical spectroscopy

Research in the Manganas group focuses on the development and application of advanced experimental and theoretical spectroscopic methodologies for the study of heterogeneous catalytic reactions.

Identifying catalytically active structures or intermediates in homogeneous and heterogeneous catalysis is a formidable challenge. It is well known that even for industrially leading catalytic processes there is a limited understanding regarding the catalytic activity of the working catalysts as well as the catalytic intermediates involved in the catalysis mechanisms. Such ‘missing’ information is however essential for the design of new functional materials. With all these in mind we have developed a joint project between several groups and departments in the institute aiming a spectroscopic and a reactivity understanding of the materials science processes.

Dimitrios Manganas

Dr. Dimitrios Manganas

Gruppenleiter am Max-Planck-Institut für Kohlenforschung
Gruppenleiter am MPI für Chemische Energiekonversion
Postdoc am MPI für Bioanorganische Chemie; heute MPI CEC
Postdoc an der Universität Bonn
Ph.D. (Chemie) an der University of Athens, Griechenland
M. Sc. (Chemie) an der Univeristy of Athens, Griechenland
Diplom (Chemie), Univeristy of Athens, Griechenland


Theoretical X-ray spectroscopy

Theoretical X-ray spectroscopy

With the aim to uniquely correlate spectroscopic property to electronic structure and geometric property, we are working closely with the groups of Mossbauer & MCD  (Dr. Eckhard Bill) and X-Ray spectroscopy (Prof. Dr. Serena DeBeer) as well as with the heterogeneous reactions department (Prof. Dr. Robert Schlögl) and operate over the entire spectroscopic energy scale in order to evaluate unique spectroscopic signatures of transition metal complexes and materials in both equilibrium  and under operando conditions.

This requires to use methods that do not belong in the  stanard arsenal of quantum chemistry. As an example we have recently shown that the DFT Restricted Open-Shell Configuration Interaction with Singles (ROCIS) method[1] can succesfully treat the metal L-edge problem on classes of molecular systems from transition metal compounds up to polymetallic clusters with several 100s of atoms.1 In this respect we have explored this methodology to treat the metal L-edge problem on various close and open shell compounds and polymetallic clusters.[2-4]





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