competence in catalysis...areas. all aspects of modern catalysis research are con-sidered, e.g....

Leibniz Institute for Catalysis

competence in catalysis

Preface 5

Applied Homogeneous Catalysis (Department 01) 6

Coordination Catalysis (Department 02) 8

Asymmetric Catalysis (Department 03) 12

Catalytic in situ-Studies (Department 04) 14

Catalytic Processes (Department 05) 18

Process Intensification and Inorganic Synthesis (Department 06) 20

Catalyst Discovery and Reaction Engineering (Department 07) 24

Associated Research Areas 26

Analytics 28

Organization / Honorary Members / How to get to LIKAT 30

Contents

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With the begin of 2006 and following a recommendation of the German Science and Humanities Council the fusion of the Leibniz-Institut für Organische Katalyse (IfOK) and the Institut für Ange-wandte Chemie Berlin-Adlershof (ACA) into the Leibniz Institute for Catalysis (LIKAT) was success-fully accomplished. By this decision, two traditional fields of catalysis research – homogeneous and heterogeneous catalysis – have been combined into a new centre for applied catalysis research – the LIKAT.The major goals of the scientific work at the Leibniz Institute for Catalysis are the elaboration of new knowledge in basic research in all areas of catalysis as well as their transfer into technical applica-tions. Here LIKAT is acting in between the universities and institutes of the Max Planck Societies on one side and industry on the other side. Its field of activity is defined in the area of application ori-ented basic research and applied research. Catalysis as the science of the acceleration of elementary chemical processes reaches out to all other physical sciences, contributing to the solutions of the major challenges of the 21. Century. For the detailed understanding of the phenomena “catalysis” it takes different disciplines, ranging from inorganic and organic chemistry to the nano sciences, as well as to physical chemistry and enginee-ring sciences. One of the strategic goals of the LIKAT is the realisation of novel applications of cata-lysis in future-oriented economic areas. Within this context especially new applications in the area of life science and sustainable chemical production processes are of interest, which in the future will extend to the energy sector and nanotechnology.

Prof. Dr. Matthias BellerDirector, Leibniz Institute for Catalysis

Leibniz Institute for Catalysis (LIKAT)

www.catalysis.de

6 CONTACT: Prof. Dr. Matthias Beller, Phone: +49 (381) 1281 0, Fax: +49 (381) 1281 5000 [email protected]

01 Applied Homogeneous Catalysis

The strategic aim of our research is the development of new, environmentally benign catalysts and their synthetic applications. The transfer of knowledge from model studies and mechanistic investigations to industrial chemical products or processes is an aspect of special importance. Within the first area of competence the focus lies on methodical investigations in catalytic functionalization reactions of aryl halides. During the last years we have been developing ligands that are used for technical applications already, and we are working on further technical realizations with partners from industry.In the area of carbonylations we investigate atom effi-cient multi-component reactions and carbonylations of aryl halides. In the past we were able to develop Pd-catalysts which are used for the first industrially applied reductive carbonylation for the synthesis of pharma intermediates. Further carbonylation reac-tions, which are worked on in cooperation with industry, are hydroformylations of large scale olefin mixtures. Conceptionally we could demonstrate that it is possible to convert technical olefin mixtures regio-selectively to aldehydes or amines.

Within the framework of sustainable chemical pro-cesses the utilization of environmentally benign and cheap oxidants such as oxygen or hydrogen peroxide is our primary aim in the area of redox catalysis. At the same time we concentrate on the development of economical Fe-catalysts for redox reactions. For the synthesis of biologically active agents by means of catalytic reactions we are applying some of our methodical developments and are further impro-ving them. Currently, we are synthesizing various indole derivatives for new analgetics, anti-Alzheimer agents, and kinase inhibitors.

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Topics of Research Selected Publications

7CONTACT: Prof. Dr. Matthias Beller, Phone: +49 (381) 1281 0, Fax: +49 (381) 1281 5000 [email protected]

01/1 Refinement of ArenesLigand and complex synthesis xPd-catalyzed coupling reactions x

01/2 CarbonylationsMulti-component reactions xPd-catalyzed carbonylation xof aryl halides

01/3 Homogeneous Redox CatalysisOxygen and hydrogen xperoxide as oxidantsAlternative catalyst systems, xe.g. iron complexes

01/4 Catalysis for PharmaceuticalsApplication of modell reactions for x“real targets“Synthesis of various indole derivatives x

01/5 Organic Bulk ChemicalsHydroformylation, hydroamino- xmethylation, telomerizationprocess accompanying xcatalyst optimization

01/6 Theory of CatalysisCalculation of energy profiles xof catalytic reactions

T. Schareina, A. Zapf, M. Beller, Chem. Commun. 2004, 1388.

S. Klaus, H. Neumann, A. Zapf, D. Strü-bing, S. Hübner, J. Almena, T. Riermeier, P. Groß, M. Sarich, W.-R. Krahnert, K. Rossen, M. Beller, Angew. Chem. Int. Ed. 2006, 45, 154.

D. Hollmann, S. Bähn, A. Tillack, M. Beller, Angew. Chem. Int. Ed. 2007, 46, 8291.

F. Shi, M. K. Tse, M.-M. Pohl, A. Brückner, S. Zhang, M. Beller, Angew. Chem. Int. Ed. 2007, 46, 8866.

X. Tong, M. Beller, M. K. Tse, J. Am. Chem. Soc. 2007, 129, 4906.

F. G. Gelalcha, B. Bitterlich, A. Gopina-than, M.-K. Tse, M. Beller, Angew. Chem. Int. Ed. 2007, 46, 7293.

K. Alex, A. Tillack, N. Schwarz, M. Beller, Angew. Chem. Int. Ed. 2008, 47, 2304.

N. S. Shaikh, S. Enthaler, K. Junge, M. Beller, Angew. Chem. Int Ed. 2008, 47, 2497.

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CONTACT: Prof. Dr. Uwe Rosenthal, Phone: +49 (381) 1281 176, Fax: +49 (381) 1281 51 176 [email protected]

The three topics deal with aspects of the coordination chemistry in the homogeneous catalysis with transition metals (preferably with Ti, Zr, Hf, Cr, Co), aimed at developing processes that are useful for the applica-tion in the chemical industry. The developing process includes investigations of the molecular model and optimisation of the reaction to the point of transfer into technical processes. The topic „Catalysis with early transition metals” covers investigations towards the knowledge of the coordina-tion chemistry as well as catalysis for the optimisation of existing processes or the finding of new catalytic reactions. With metallocene complexes in hand we are able to investigate a broad array of stoichiometric and catalytic reactions with the functional groups of different classes of substrates. Examples are the for-mation of unusual metallacycles of Ti, Zr and Hf, poly-merisations of olefins, ringopening polymerisations, hydrodehalogenations and the activation of C-C, C-H and C-F bonds.„Cycloaddition reactions“, namely cobalt- and photo-catalysed [2+2+2] cycloadditions, have been used to react nitrils and alkynes yielding unusual substi-

tuted pyridines with central or axial chirality as well as for the reaction of functionalised alkynes for the pre-paration of chiral diphenylphosphine ligands. These catalytic processes are important for the synthesis of potentially active pharmaceutical ingredients or of vitamin B6 derivatives. Hydroheterofunctionalisations of acetylene are in the focus of investigations.The „Oligomerisation“ of ethylene leading in a highly selective process to linear alpha-olefins as an valu-able industrial intermediate was achieved with dif-ferent metallacycles and innovative ligands. A novel catalyst system is currently tested in a pilot plant and improvements of the patented SABLIN® process are used in a plant with 120.000 ta in Al-Jubail (Saudi Arabia).

Coordination Catalysis


9CONTACT: Prof. Dr. Uwe Rosenthal, Phone: +49 (381) 1281 176, Fax: +49 (381) 1281 51 176 [email protected]

02/1 Catalysis with early transition metals

Exotic five-membered metallacycles xof titanium and zirconium Unusual cleavage of C-F bonds xCatalytic hydrodefluorinations xPolymerisation and oligomerisation xcatalysis of olefins

02/2 Cycloaddition reactions Axially chiral biaryls xPotential active pharmaceutical xingredients and vitamin researchCatalytic reactions of acetylene xHydroheterofunctionalisations xPhoto catalysis x

02/3 Oligomerisations Selective oligomerisations of ethylen xInnovative ligand and metal complex xsynthesesTechnical and scientific steering xof industrial cooperations

U. Rosenthal, V. V. Burlakov, P. Arndt, W. Baumann, A. Spannenberg, Organometal-lics 2005, 24, 456.

P. Arndt, U. Jäger-Fiedler, M. Klahn, W. Baumann, A. Spannenberg, V. V. Burlakov, U. Rosenthal, Angew. Chem. 2006, 118, 4301; Angew. Chem. Int. Ed. 2006, 45, 4195.

T. Beweries, V. V. Burlakov, M. A. Bach, S. Peitz, P. Arndt, W. Baumann, A. Spannen-berg, U. Rosenthal, B. Pathak, E. D. Jem-mis, Angew. Chem. 2007, 119, 7031; An-gew. Chem. Int. Ed. 2007, 46, 6907.

U. Rosenthal, V. V. Burlakov, M. A. Bach, T. Beweries, Chem. Soc. Rev. 2007, 36, 719.

B.Heller, M. Hapke, Chem. Soc. Rev. 2007, 36, 1085.

B. Heller, A. Gutnov, C. Fischer, H.-J. Drex-ler, A. Spannenberg, D. Redkin, C. Sun-dermann, B. Sundermann, Chem. Eur. J. 2007, 13, 1117.

K. Rufanov, B. Mueller, A. Spannenberg, U. Rosenthal, New J. Chem. 2006, 30, 29.

ZrHZrF

RH RF

AlH AlF

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Asymmetric Catalysis

CONTACT: Prof. Dr. Armin Börner, Phone: +49 (381) 1281 202, Fax: +49 (381) 1281 51 202 [email protected]

Homogeneously catalyzed hydrogenations and hydrofor-

mylations play an important role in a number of synthetic

routes in the chemical and pharmaceutical industry, as

well for the preparation of synthetic fragrances, odors

and agrochemicals. In particular the hydrogenation can

be considered as one of the most versatile methods for

the preparation of alkanes, alcohols and amines. The

hydroformylation is an important reaction for the trans-

formation of alkenes into aldehydes. A particular advan-

tage of homogeneous catalysts lies in their high potential

to run the reaction in a chemoselective, regioselective

and stereoselective manner. The production of enantio-

merically pure compounds is an important field of activity

in the department.

In the department we have longterm experience in both

areas. All aspects of modern catalysis research are con-

sidered, e.g. synthesis of substrates and chiral ligands,

synthesis and comprehensive characterization - e.g. 103Rh-NMR, in situ-HPNMR, in situ-HPIR-spectroscopy

of precatalysts and catalysts, investigation of stability of

ligands and catalysts, DFT-calculations and kinetic inves-

tigations.

03Reactions can be investigated under normal as well as

under enhanced pressure (till 200 bar), including the use

of parallel autoclaves. Up-scaling by up to 600 l can be

performed in collaboration with a permanent partner of

the industry.

Besides these activities, strategies based on multi-step

synthesis (up to 20 steps) employing hydrogenation or

hydroformylation steps are developed in order to avoid

existing patents. Since a few years also heterogeneously

catalysed reactions, alkoxy- and hydroxycarbonylations

are in the focus.

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13CONTACT: Prof. Dr. Armin Börner, Phone: +49 (381) 1281 202, Fax: +49 (381) 1281 51 202 [email protected]

03/3 Hydroformylationn-Regioselective hydroformylation xin situ HPNMR-spectroscopy xIn situ HPIR-spectroscopy xAcademic support of industrial xprocesses

03/4 Heterogeneous hydrogenationHydrogenations of glycerol xCharacteriszation of hetero- xgeneous catalysts Synthesis of heterogeneous catalysts x

03/1 Asymmetric hydrogenationSynthesis of new phosphorus xcontaining ligandsSynthesis and hydrogenation xof new substrates Characterization of catalysts xSolvent effects xTotalsynthesis of pharmaceutic xcompounds Academic support of industrial xprocesses

03/2 Kinetics of selection processesGeneration of catalysts from precatalysts xEnzyme models xCluster catalysis xin situ-UV-Vis-spectroscopy x

Phosphorus Ligands in Asymmetric Cataly-sis – Synthesis and Application, A. Börner, Hrsg.; Wiley-VCH, Weinheim, 2008, 3 Volumes.

H.-J. Drexler, W. Baumann, T. Schmidt, S. Zhang, A. Sun, A. Spannenberg, C. Fischer, H. Buschmann, D. Heller, Angew. Chem. 2005, 117, 1208.

J. Bayardon, J. Holz, B. Schäffner, V. An-drushko, S. Verevkin, A. Preetz, A. Börner, Angew. Chem. 2007, 119, 6075-6078; Angew. Chem. Int. Ed. 2007, 46, 5971.

M.-N. Gensow, N. V. Dubrovina, H. Jiao, D. Michalik, J. Holz, R. Paciello, B. Breit, A. Börner, Chem. Eur. J. 2007, 13, 5896.

D. Selent, D. Hess, K.-D. Wiese, D. Röttger, C. Kunze, A. Börner, Angew. Chem. 2001, 113, 1739.

V. Tararov, A. Korostylev, A. Börner, G. König, P. Bobál’, J. Frantisek, G. König, N. Jeker, K. Denike, (ratiopharm GmbH), EP 2005006577.0 (24.03.2005), WO/ 2006/ 066823 (29.06.2006).

14 CONTACT: Priv.-Doz. Dr. Angelika Brückner, Phone: +49 (381) 1281 244, Fax: +49 (381) 1281 51 244 [email protected]

Catalytic in situ-Studies04Rational catalyst design requires detailed and reli-able knowledge on structure-reactivity relationships which can only be obtained under conditions as close as possible to those of catalytic reactions and catalyst synthesis. We develop and adapt different methods such as FTIR, Raman, UV-vis, EPR, XAS and XRD for monitoring catalytic reactions (operando spect-roscopy) and catalyst synthesis. Special emphasis is dedicated to simultaneous coupling of several ope-rando techniques in the same experiment (e.g. EPR/UV-vis/Raman, FTIR/UV-vis/Raman, XRD/Raman). This enhances reliability and extent of results which form the basis for improved synthesis strategies.

Our research is mainly focused on heterogeneous catalytic gas phase reactions such as selective oxi-dation and ammoxidation of aliphatic and aromatic hydrocarbons and selective catalytic reduction and decomposition of NOx and N2O. Important cata-lytic systems are mixed transition metal oxides (e.g. of Mo, Bi, V, Cr, Fe), zeolites and mesoporous mate-rials, supported and unsupported heteropoly acids as well as supported noble metal catalysts (e.g. Au,

Pd, Pt). Since recent times we are also developing dedicated reactor cells to study heterogeneous and homogeneous catalytic liquid-phase reactions, also under elevated pressure (e.g. operando high-pres-sure EPR). In addition to catalytic reactions, coupled in situ methods such as FTIR(ATR)/UV-vis/Raman and XRD/XAS/Raman are adapted monitoring the syn-thesis of mixed oxide catalysts.

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15CONTACT: Priv.-Doz. Dr. Angelika Brückner, Phone: +49 (381) 1281 244, Fax: +49 (381) 1281 51 244 [email protected]

04/1 Optical Spectroscopy and Thermal Analysis

Study of formation, stability and reac- xtivity of surface adsorbates in heteroge-neous catalytic reactions by in situ-FTIR spectroscopy (transmission and DRIFTS)Coupling of in situ-ATR/Raman/ xUV-vis spectroscopy for monitoring the synthesis of catalyst precursors as well as catalytic reactions in liquid phase (also at elevated pressure)Coupling of Raman, ATR and xUV-vis spectroscopy with X-ray scattering for monitoring cata-lyst synthesis and crystallization (in cooperation with BAM at BESSY II)Adaptation of thermoanalytical xmethods (TG/DSC/DTA/MS) for monitoring catalyst deactivation

04/2 Magnetic Resonance and X-rayMethods

Development of new reactor cells for xliquid phase EPR under elevated pressure Study of active sites in vanadium- xcontaining oxides and oxynitrides for (amm)oxidation reactions XRD/Raman studies of phase transi- xtions in mixed transition metal oxidesDevelopment of simultaneous XAS/WAXS/ xSAXS at BESSY II for monitoring noble metal catalysts (in cooperation with BAM)

A. Brückner, Adv. Catal. 2007, 51, 265.

A. Brückner, G. Scholz, D. Heidemann, M. Schneider, D. Herein, U. Bentrup, M. Kant, J. Catal. 2007, 245, 369.

M. Santhosh Kumar, M. Schwidder, W. Grünert, U. Bentrup, A. Brückner, J. Catal. 2006, 239, 173.

U. Bentrup, A. Brückner, M. Fait, B. Kubias, J. B. Stelzer, Catal. Today, 2006, 112, 78.

U. Bentrup, A. Brückner, M. Kant , S. Kolf , U. Dingerdissen, S. Jansen, D. Maschmey-er, H. Siegert, H.W. Zanthoff, Oil Gas Euro-pean Magazine 2006, 32 (3), 145.

U. Bentrup, L. Küpper, U. Budde, K. Lovis, K. Jähnisch, Chem. Eng. Technol. 2006, 29, 1216.

A. Brückner, Chem. Commun. 2005, 13, 1761.

U. Bentrup, M. Richter, R. Fricke, Appl. Ca-tal. B: Environmental, 2005, 55, 213.

A. Brückner, Catal. Rev. Sci. Eng. 2003, 45, 97.

KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]

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16 KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]

KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected] 17


18 CONTACT: Dr. habil. Andreas Martin, Phone: +49 (381) 1281 246, Fax: +49 (381) 1281 51 246 [email protected]

Catalytic Processes05The research in the department is presently focussed on two main targets: (i) oxidation catalysis (ammoxi-dation, acetoxylation, epoxidation, oxychlorination, oxidative carbonylation) and (ii) chemical as well as energetic use of biomass feed (pyrolysis of biomass, glycerol chemistry, deoxygenation). These topics are completed by research activities in refinery opera-tions (dehydrogenation, dehydrohalogenation) and automotive exhaust gas catalysis (NH3-SCR, storage catalysts). Urgent tasks are (i) development of new catalysts for environmentally friendly processes, (ii) introduction of sustainable catalytic reactions and (iii) transfer of knowledge and research results to industry.Recently, novel and highly effective Pd-containing supported catalysts for selective gas phase aceto-xylation of toluene to benzylacetate were developed. Novel nanosized gold-containing catalysts are used for oxidation of alcohols and aldehydes in presence of oxygen. Oleic acid esters are successfully epo-xidised by molecular oxygen as “green” oxidant in high yields. The conversion of substituted toluenes to the corresponding aromatic aldehydes as indus-

trially demanding intermediates is carried out using H2O2 or oxygen as oxidant. Besides, new chiral Bron-sted acid catalysts were synthesised and used for C-C coupling reactions.Projects on chemical use of biomass deal with con-version of glycerol, e.g. formation of acrolein or oli-gomers. Furthermore, effective supported noble metal catalysts for glycerol reforming for hydrogen production and diol conversion were developed. An explorative project deals with pyrolysis of biomass for bio-crude oil generation, further up-grading is included in the studies.

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19CONTACT: Dr. habil. Andreas Martin, Phone: +49 (381) 1281 246, Fax: +49 (381) 1281 51 246 [email protected]

N

+ NH3 , 1.5 O2

N

CN

+ 3 H2O

CH3

AcOH

CH2OAc

O2 ++ 1/2 H2O+catalyst

05/1 Product Oriented ProcessesOxidation of alkyl aromatics, xalcohols, polyols, aldehydesAmmoxidation of aromatics xEpoxidation, dihydroxylation, oxi- xdative C=C cleavageCatalytic conversion of CO x 2

to valuable products

05/2 Technology Oriented ProcessesReactions with glycerol xContinuous high pressure reactions xEnvironmental catalysis xDehydrogenation of paraffins x

A. Martin, V. Narayana Kalevaru, B. Lü-cke, A. Brückner, Appl. Catal. A: General, 2008, 335, 196.

A. Martin, U. Armbruster, D. Decker, T. Ge-dig, A. Köckritz, ChemSusChem, 2008, 3, 242.

J. Deutsch, A. Martin, H. Lieske, J. Catal. 2007, 245, 426.

A. Martin, M. Kant, H. Klein, R. Jackstell, M. Beller, J. Supercrit. Fluids, 2007, 42, 325.

V. Narayana Kalevaru, A. Benhmid, J. Rad-nik, M.-M. Pohl, U. Bentrup, A. Martin, J. Catal., 2007, 246, 399.

A. Köckritz, M. Sebek, A. Dittmar, J. Rad-nik, A. Brückner, U. Bentrup M.-M. Pohl, H. Hugl, W. Mägerlein, J. Mol. Catal. A: Chem., 2006, 246, 85.

J. Radnik, A. Benhmid, K.V. Narayana, M.-M. Pohl, A. Martin, B. Lücke, U. Din-gerdissen, Angew. Chem. Int. Ed., 2005, 44, 6771.

A. Martin, V. Narayana Kalevaru, B. Lü-cke, A. Brückner, Appl. Catal. A: General, 2008, 335, 196.

HO

OH

O- H+ HO

OH

OH HO

OH

O

OH

OH + H2O

B-

+

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Process Intensification and Inorganic Syntheses06

CONTACT: Prof. Dr. Bernhard Lücke, Phone: +49 (381) 1281 245, Fax: +49 (381) 1281 51 245 [email protected]

Microstructured reactors (smaller structures than 1 mm) show a higher surface/volumen relation com-pared with usual reactors resulting in accelerated heat- and mass transfer. In addition too the problems by highly exotherm, toxic and explosive reactions are distinctly reduced.The catalysts in such microreactors must be pre-pared as active and stabile coats. This can be carried out by both „traditional wash coating“ or template basing synthesis of nano crystalline porous metal oxide coats directly on the microstrutured surfaces. These nanostructured surfaces will be characterised (XRD,SAXS,UV/Vis,AFM,SEM), and tested for the kinetic and catalytic properties (hydrogenation, oxi-dation, epoxidation).Novel inorganic syntheses of catalysts are necessary for process intensification in heterogeneous cata-lytic reactions, particularly development of oxide-, metallic-, hybride-, and porous materials. Thus, the influence of structure modifications, substitution of elements and variation in morphology on the func-tionality of the materials will be studied.

In this way new nano porous and dense inorganic membranes are developed for application in the separation technology and in membrane reactors. The separation of small moleculesis is depending on the its size, and on the interaction with the memb-rane, or in the case of dense high temperature mem-branes on the transport of oxygen ions through the ion deficite lattice. Yields and selectivities can be enhanced in equilibrium and consecutive reactions by application of membrane reactors.

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Gas formation and for partial oxidation xPermselective separation by influen- xcing the equilibrium shift by memb-ranes and separation of alkanes and H2/O2/CO2 from reaction gases

06/3 Porous Catalyst CoatingsSynthesis of nano porous catalyst xcoatings and powdersWash coating xCatalysis in microstructured reactors xin situ characterisation in microreactors x

CONTACT: Prof. Dr. Bernhard Lücke, Phone: +49 (381) 1281 245, Fax: +49 (381) 1281 51 245 [email protected]

06/1 MicroreactorsSynthesis of fine chemicals and xpharmaceutical intermediatesProcess development and intensification xHeterogeneously catalysed asymmetric xhydrogenationCatalytic reforming of alco- xhols and hydrcarbonsMultiphase reactions xSynthesis of catalysts and xnano materials

06/2 Inorganic Functional MaterialsNano structured noble metals, xoxides and hybridesMicro- and mesoporous materials xOxygen ions conducting strutures xDense membranes for oxygen xseparation from air, for synthesis

K. Jähnisch, V. Hessel, H. Löwe, M. Baerns; Angew. Chem. 2004, 116, 410; Angew. Chem. Int. Ed. 2004, 43, 406.

K. Jähnisch, U. Dingerdissen; Chem. Eng. Technol. 2005, 28, 426.

N. Steinfeldt, R. Abdallah, U. Dingerdissen; Chem. Eng. Technol. 2005, 28, 426.

N. Steinfeldt, R. Abdallah, U. Dingerdissen, K. Jähnisch; Org. Process. Res. Dev. 2007, 11(6), 1025.

J. Caro, P. Kölsch, M. Noack; Adsorption Science and Technology 2005, 11, 215.

J. Caro, H. Wang, C. Tablet, A. Feldhoff, T. Schiestel, M. Kilgus, P. Kölsch, S. Werth; Cat. Today 2006, 118, 128.

A. Dittmar, M. Schneider, J. Radnik, M. Noack, P. Kölsch; Proc. 9th Int. Conf. on In-organic Membranes, Lillehammer, Norway, 2006, 603.

R. Krähnert, M. Baerns; Applied Catalysis A: General 2007, 327, 73.

P. Beato, R. Kraehnert, S. Engelschalt, T. Frauk, R. Schlögl; Chemical Engineering Journal 2008, 135, 247.

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KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]

Asymmetrische Katalyse

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22 KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]

KONTAKT: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]: Prof. Dr. Armin Börner, Bereichsleiter, Tel.: +49 (381) 1281 202, Fax: +49 (381) 1281 52 02 [email protected]


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24 CONTACT: Dr. David Linke, Phone: +49 (381) 1281 247, Fax: +49 (381) 1281 51 247 [email protected]

Catalyst Discovery and Reaction Engineering 07The department is active in heterogeneous catalysis and reaction engineering. The goal is to develop and apply strategies, methods and equipment that can either lead to a significant reduction in the deve-lopment time of catalytic processes or an improved understanding of the catalytic reaction. The department comprises of three research groups: High-Throughput Technologies, Reaction Mecha-nisms and Reactor Engineering. High-throughput technologies are developed for acquiring catalytic performance data under realistic conditions, for catalyst characterisation and for catalyst preparation. The developments are supported by software systems for design of experiments, for data management and data analysis. The toolset is used to screen and opti-mise catalyst for various reactions.For elucidating catalytic reaction mechanism steady- and unsteady-state methods are applied. The goal is to reach a quantitative microkinetic description of the catalytic reaction which implies modelling and simu-lation. Experiments are often designed to also yield information about the chemico-physical properties of the catalyst using “in-operando” techniques at the

same time. The results are being used for knowledge-based optimisation of the catalyst and/or the catalytic reactor.In the group reaction engineering, new concepts and better operating strategies for the catalytic reactor or catalytic process are elaborated. The catalytic reac-tions are mostly studied under industrial conditions. The studies include experimental work for generating a sufficient set of data for kinetic modelling, modelling of kinetics and finally simulation and optimisation of the catalytic reactor and its operation. Special atten-tion is given to deactivation phenomena. Both the kinetics of deactivation and the catalyst changes that are responsible for deactivation are being studied.

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25CONTACT: Dr. David Linke, Phone: +49 (381) 1281 247, Fax: +49 (381) 1281 51 247 [email protected]

07/1 High-Throughput Technologies High-throughput catalyst develop- xment for various reactionsRobot-assisted automated xmaterial synthesesDevelopment of high-throughput tools xOptimisation strategies for catalyst xdevelopment

07/2 Reaction MechanismsTransient mechanistic studies xwith isotopic tracesMicro kinetic analysis xTransient and steady-state xreactor operationElectronic properties in xheterogeneous catalysis

07/3 Reaction EngineeringKinetics of catalytic reactions xReactor- and process design xModelling und optimisation xInformation management x

M. Holena, T. Cukic, U. Rodemerck, D. Linke, J. Chem. Information and Modelling, 2008, 48, 274.

D. Montolio-Rodriguez, D. Linke, P. Linke, Chemical Engineering Science, 2007, 62, 5602.

E. V. Kondratenko, J. Pérez-Ramírez, J. Phys. Chem. B, 2006, 110, 22586.

E. V. Kondratenko, M. Cherian, M. Baerns, D. Su, R. Schlögl, X. Wang, I. E. Wachs, J. Catal. 2005, 234, 131.

U. Rodemerck, M. Baerns, High-Through- put Experimentation in the Development of Heterogeneous Catalysts - Tools for syn-thesis and testing of catalytic materials and data analysis, in: M. Baerns (Ed.), Basic Principles of Applied Catalysis, Springer-Verlag 2004, 259.

26 CONTACT: Phone: +49 (381) 1281 0, Fax: +49 (381) 1281 5000

In the economically underdeveloped region of Mecklenburg-Western Pomerania the contemporary demand for the combination and focussing of all available resources is mandatory. The LIKAT has therefore to break new ground with the University of Rostock.In the summer of 2006 the Leibniz Institute for Cata-lysis and the University of Rostock agreed on a very extensive cooperation agreement. Based on this treaty the LIKAT is integrated on many different ways into the important lifelines of the University, inclu-ding the first German interdisciplinary faculty. On the other hand the “associated” university professors, which at the same time are heads of departments in the LIKAT, broaden the scientific research spec-trum of LIKAT and also realise the close connections between the University and the Catalysis Institute.LIKAT provides excellently equipped labs and modern instrumentation as well as thoroughly educated staff, which helps the university professors to significantly contribute to the research of LIKAT. Their areas of research are located in the University of Rostock and in the same time at the LIKAT.

Functionalization of renewable resources(Prof. Udo Kragl)Natural resources from agriculture are increasingly gaining importance. The aim of research in this area is to find practical solutions for the refinement of natural resources into interesting products for the non-food area. Natural resources used to be either over- or under-functionalised. From the stand point an efficient modification of the crude material is desirable, leading to an starting material for further chemical synthesis. For this purposes known methodologies are used, e.g.:

Hydroformylation of oleic acid ethyl ester xCross-metathesis of undecene acid methyl xester with 3-methylbutene Multiphase Suzuki reactions xOligo- and polymerisation of racemic xand chiral epoxides

Associated Research Areas

27CONTACT: Phone: +49 (381) 1281 0, Fax: +49 (381) 1281 5000

Organic Syntheses (Prof. Peter Langer)This field of investigation is engaged into the synthetic organic chemistry in its whole breadth. The centre zone is the development of new catalytic synthetic methods and stra-tegies. The development of numerous novel one-pot cyclisations gives an easy access to complex molecules. These new reactions are employed for the assembling of active ingredients and natural products as well as of molecules that appear interesting from the viewpoint of the material sciences.

Vibrational Spectroscopy in Catalysis (Prof. Ralf Ludwig)The area of research is concentrating on the application of vibrational spectroscopy in catalysis. This approach includes the high-pressure in-situ infrared spectroscopy, the optimisation of the experimental adjustment and the development and implementation of computer programs for the deconvolution of

the vibration spectra. The calculated vibra-tion spectra are supporting the interpretation of the measured spectra and allow the predic-tion of the sensitivity of the IR spectroscopy. The properties obtained from vibrational spectroscopy can be correlated with results from the NMR spectroscopy and structure-property relationships can be deduced.

Materials Design (Prof. Axel Schulz)In the division of materials design the investi-gations are centered in the area of inorganic and organometallic molecular chemistry, especially aiming at the synthetic chemistry of CN-, EN- (E = P, As, Sb, Bi) and SN-com-pounds. The field of investigations are divided into two topics:

Innovative ligand and materials synthesis xFunctional materials (CN, PN, SN) x

Here the combination of main group element compounds – transition metal compounds – catalysis comes to the fore.

28 CONTACT: Dr. habil. Wolfgang Baumann, Phone: +49 (381) 1281 201, Fax: +49 (381) 1281 51 201 [email protected]

Analytics

Powerful analytical methods are at the core of any successful chemical work. Therefore, modern ana-lytical instrumentation is indispensable together with qualified staff. Our Analytical Services thus support the research groups by providing the required methods. The development and adjustment of these methods to specific problems is done in close coope-ration with the demanding scientists. Specific know-ledge has been accumulated in the resolution of enantiomers (by chromatographic techniques), the nuclear magnetic resonance of transition metals, and in solid state and surface investigations at real hete-rogeneous catalysts with the aim to develop structural models from the nanoscopic up to the macroscopic scale. Catalytic systems ranging from supported noble metals to oxidic mixtures may be subjected to investigation. Methods based on synchrotron radi-ation (XRD, XAS, small-angle scattering) are also available by cooperation with BAM (Federal Institute for Materials Research and Testing).

In situ investigations (at reacting systems) are per-formed in close cooperation with the preparative groups being involved in the respective chemistry. For this purpose, several techniques are established which applicable to condensed matter as well as to multi-phase systems (gas/fluid, gas/liquid). Moreover, research department 04 „Catalytic in situ Studies“ is developing coupled methods and novel techniques which aim at a deeper insight into reaction mecha-nisms and uncovering structure-activity relations.Several expensive analytical machines are operated jointly with the University of Rostock’s Chemistry Department. Free capacities provided, some methods are also available to external customers.

28

Topics Selected Publications

29CONTACT: Dr. habil. Wolfgang Baumann, Phone: +49 (381) 1281 201, Fax: +49 (381) 1281 51 201 [email protected]

Spectroscopy and Structure Determination

X-ray diffraction (single-crystals xand powders)Electron microscopy xOptical spectroscopy x(IR, Raman, UV/Vis, CD/ORD)NMR spectroscopy (liquids, xhigh-resolution)Electron spectroscopy (ESCA) xwith UV radiation and X-raysMass spectroscopy (including high xresolution, HPLC-MS coupling)

ChromatographyGas chromatography xHPLC, GPC xGC-MS coupling x

Wet Chemistry and Elemental AnalyticsCombustion analysis (CHNS) xMetal analysis (AAS, ICP) xPhotometry, titration x

D. Heller, W. Baumann, DE 102 02 173 C2 2003.

D. Selent, W. Baumann, A. Börner, DE 103 33 143 A1, 2005.

W. Baumann, NMR Spectroscopic Me-thods, in: A. Börner (Hrsg.), Phosphorus Li-gands in Asymmetric Catalysis, Wiley-VCH, Weinheim, 2008.

J. Radnik, M.-M. Pohl, V. Narayana Kale-varu, A. Martin, J. Phys. Chem. C 2007, 111, 10166.

J. Radnik ,L. Wilde ,M. Schneider, M.-M. Pohl, D. Herein, J. Phys. Chem. B 2006, 110, 23688.

3030

Analytics

Prof. Dr.Matthias Beller

Organic BulkChemicals:Dr. Ralf Jackstell

Multi ComponentReactions &Carbonylations:Dr. Helfried Neumann

Catalysis forPharmaceuticals:Dr. Annegret Tillack

Oxidation Reactions:Dr. Man Kin Tse

New Chirale Ligands:Dr. Kathrin Junge

Theory of Catalysis:Dr. habil. Haijun Jiao

Applied Homoge-neous Catalysis

Department 01 Department 02 Department 03 Department 04 Department 0 5 Department 0 6 Department 0 7

Depa r tmen t s

A s so c i a t ed Depa r tmen t s

Coordination Catalysis

Prof. Dr.Uwe Rosenthal

Catalysis of EarlyTransition Metals:Dr. Perdita Arndt

CatalyticCycloadditions:Dr. Marko Hapke

SelectiveOligemerizations:Dr. Bernd Müller

AsymmetricCatalysis

Prof. Dr.Armin Börner

Kinetics of SelectionProcesses:PD Dr. Detlef Heller

AsymmetricHydrogenation:Dr. Jens Holz

Hydroformylations:Dr. Detlef Selent

PD Dr.

Angelika Brückner

Optical Spectroscopicand ThermoanalyticalMethods:Dr. Ursula Bentrup

Magnetic Resonanceand X-Ray Methods:PD Dr. Angelika Brückner

Catalytic in situ Studies

CatalyticProcesses

Dr. habil.Andreas Martin

Product OrientedProcesses:Dr. Angela Köckritz

Technology OrientedProcesses:Dr. Manfred Richter

Prof. Dr.

Bernhard Lücke

Micro ReactionEngineering:

Dr. habil.

Klaus Jähnisch

Inorganic Functional

Materials: Dr. Sebastian Wohlrab

Catalytic Coatings:Dr.-Ing. Ralph Krähnert

ProcessIntensification

Dr. David Linke

High-ThroughputTechnologies:Dr. Uwe Rodemerck

Reaction Engineering:Dr. David Linke

Reaction Mechanisms:Dr. habil. Evgenii Kondratenko

Catalyst Discovery and Reaction Engineering

Dr. habil.

Wolfgang Baumann

UV/VIS, IR,

EA, NMR,

Chromatography,MS: Dr. Christine FischerXRD:Dr. Anke Spannenberg/

Dr. Matthias Schneider

TEM:Dr. Marga-Martina Pohl

ESCA:

Dr. Jörg Radnik

Prof. Dr.Udo Kragl

Functionalization ofRenewable Resources

RenewableResources Materialdesign

Prof. Dr.Axel Schulz

Main Group Materials,CN-, PN-, SN- Ligands

Organic Synthesis

Prof. Dr.Peter Langer

Cyclization and

Domino Reactions,Synthesis of NaturalProducts

VibrationalSpectroscopy

Prof. Dr.Ralf Ludwig

VibrationalSpectroscopy inCatalysis

Board

Board of CuratorsHead: Dr. Martin Dube / Hermann Fischer, BM-MV

Committee MembersHead: Prof. Dr. Norbert Stoll / University of Rostock

Scientific Advisory BoardHead: Prof. Dr. Carsten Bolm, RWTH Aachen

Prof. Dr. Matthias Beller (Director), Prof. Dr. Uwe Rosenthal, PD Dr. Angelika Brückner, Prof. Dr. Bernhard Lücke

Board Support Staff

Assistant:Dr. Alexander Zapf

Public Realations:Dr. Barbara Heller

Project Management:Caroline Cottard-Vandroy

Administration

Susanne Feist

Human Resources:Anke KirmseFinance Dept.:Elke MienertPurchasing Dept.:Dr. Torsten DwarsDocumentation:Susanne Fesit

Technical Services

Andreas Schupp

Mechanics workshop:Wolfgang WilhelmGlassblower:Matthias Auer

InformationTechnologies

Jens Bindernagel,Dr. Detlef Salzwedel

Labour Council: Equal OpportunityCommissioner:

Ombudsman: Data SecurityOfficer:

Rostock:Dr. Barbara HellerBerlin:Dr. Michael Bartoszek

Dr. Kathrin Junge Dr. Wolfgang Baumann

Dr. Thomas

Schareina

Secretariat

Rostock:Ingrid Schmitt, Karin ThielBerlin: Manuela Lax

31

Honorary Members of the

Leibniz Institute for Catalysis

Prof. Dr. Dr. h.c. mult. Dr. E. h. Günther Wilke

former Vice President of the MPG and Director

of the MPI for Coal Research,

Mülheim an der Ruhr

Prof. Dr. rer. nat. Günther Oehme

former Director of the IfOK,

Rostock

Prof. Dr. rer. nat. Manfred Baerns

former Director of the ACA

Berlin

Dr. rer. nat. Wolfgang Schulz

Parlamentarischer Staatssekretär a.D.

Rostock

Prof. Dr. rer. nat. Klaus Kühlein

former Head of the Central Research Hoechst AG

Kelkheim

Editor / Photos : Leibniz Institute for Catalysis Layout: www.design-meets-science.de

Südring

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Erich-Schlesinger-Str.

Rudo

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Joachim-Jungius-Str.

Albert-Einstein-Str.

Albert-Einstein-Str.

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tr.

von A 20Abfahrt 15Rostock-Südstadt

Erich-Schlesinger-Str.

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Leibniz Institute for Catalysisat the University of RostockAlbert-Einstein-Straße 29a18059 Rostock

www.catalysis.de

competence in catalysis...areas. all aspects of modern catalysis research are con-sidered, e.g....

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