Faculty Members

	MPI für Chemische Energiekonversion Prof. Serena DeBeer Prof. Walter Leitner Prof. Robert Schlögl Dr. Simon Ristig (Deputy)	Inorganic Spectroscopy Molecular Catalysis Heterogeneous Reactions Nanobased Heterogeneous Catalysts
	MPI für Kohlenforschung Prof. Alois Fürstner Prof. Benjamin List Prof. Frank Neese (Speaker) Prof. Tobias Ritter Prof. Ferdi Schüth Prof. Walter Thiel	Organometallic Chemistry Homogeneous Catalysis Molecular Theory and Spectroscopy Organic Synthesis Heterogeneous Catalysis Theoretical Chemistry
	Ruhr Universität Bochum Prof. Martina Havenith-Newen Prof. Wolfgang Kleist Prof. Martin Muhler Prof. Wolfram Sander Prof. Wolfgang Schuhmann	Laser spectroscopy and Biophotonics Nanostructured Catalyst Materials Laboratory of Industrial Chemistry Physical Organic Chemistry Electrochemical Analysis & Sensors
	Universität Bonn Prof. Thomas Bredow Prof. Stefan Grimme Prof. Barbara Kirchner	Mulliken Center for Theoretical Chemistry
	Universität Duisburg Essen Prof. Malte Behrens Prof. Christof Schulz Prof. Stephan Schulz	Inorganic Chemistry Inst. for Combustion and Gasdynamics Inorganic Chemistry

Our Students

Serena Alfarano E-Mail		Doctoral student at the group 'Laser Spectroscopy and Biophotonics Research' of Prof. Havenith-Neven Investigation of the solvation shell in the proximity of working electrode under the effect of an applied potential: Electrochemical ATR cell. ATR-FT THz spectra of salt solutions at different concentrations and different applied potential Electrochemical characterization of the salt solution Solvation shell depending on the material of the Working Electrode
Steven Angel E-Mail		Doctoral student at the 'Institute for Combustion and Gasdynamics' of Prof. C. Schulz Spray-flame synthesis of perovskite nanoparticles and validation of their activity in catalytic combustion Evaluation of different experimental conditions such as the type, concentration and flow of the solution of precursors and gases into a Spray-Flame Synthesis reactor to obtain perovskite-like oxides LaBO3 (B = Co, Sr, Mn, Ni) Determination of the physicochemical properties of the synthesized perovskites through different analytic techniques such as XRD, TPR, SEM, TEM, ICP-AES and TGA Investigation of the catalytic activity of the synthesized perovskites in correlation with the physicochemical properties of the compounds using combustion reactions such as oxidation of CO and methane as reaction models
Hanna Hinrika Cramer E-Mail		Doctoral student at the department 'Molecular Catalysis' of Prof. Walter Leitner and the department 'Molecular Theory and Spectroscopy' of Prof. Frank Neese Rational Design of Transition Metal Complexes for the Catalytic Hydrogenation of Carbon Dioxide – A Synthetic, Spectroscopic and Quantum Theoretical Approach Investigation of iron, cobalt, and nickel complexes as catalysts in the reduction of carbon dioxide by hydrogen Spectroscopic characterization of reactive intermediates Quantum theoretical determination of the electronic properties, reaction barriers, and rate-determining steps Investigation of the influence of the ligand architecture on the reaction barriers to determine a structure/reactivity relationship Development of other more efficient catalysts based on the results obtained
Stefan Dieckhöfer E-Mail		Doctoral student at the group 'Center of Electrochemical Sciences' of Prof. Schuhmann Coupling of particular anode reactions in bipolar electrolyzers Applying the concept of bipolar electrochemistry to coupled electrolysis systems Quantitative analysis of product distributions (HPLC, DEMS, etc.) Characterize the influence of varying reaction limitations on product selectivities
Roman Elfgen E-Mail		Doctoral student at the 'Mulliken Center for Theoretical Chemistry' with Prof. Kirchner Solvents at complex interfaces and as reaction media characterized by spectroscopic, structural and dynamic properties Understanding of pure ionic liquids (ILs) and mixtures: Simulation and analysis in order to gain detailed insight on the molecular level; Discovery and subsequent tuning of working principles by examining fundamental interactions, such as the solvent's (nano)structure in absence and presence of a solute, eventually leading to an increased performance Characterisation of different interfaces: Gain insight into the complex behavior of nanoparticles within highly structured liquids, e.g., the role of nanoparticles and their effect on physicochemical properties and orientation of the IL and how ILs affect the formation of nanoparticles during their synthesis; Examination of solid-liquid and liquid-vapor interfaces; Investigation of chemical reactions in ILs Development of the program TRAVIS for the analysis and visualization of MD trajectories: Implementation of new methods being able to characterize interfaces and the calculation of vibrational spectra, e.g., sum-frequency generation (SFG) spectra The results of the project should help to understand and suggest improved solvents for energy applications in the frame of homogeneous and heterogeneous catalytic processes
Sascha Gehrke E-Mail ORCID ResearcherID		Doctoral student at the 'Mulliken Center for Theoretical Chemistry' with Prof. Kirchner Understanding of the mechanism of N-heterocyclic carbene organocatalysts at the atomic level, with a special emphasis on the potentially influential solvent and interfacial effects, in order to design environmentally friendly applications, including organocatalysis, biomass processing and carbon dioxide capture. develop force fields for a large number carbenes (CaFF) from state-of-the-art ab initio data perform molecular dynamics simulations of a number of different carbenes in a wide variety of neoteric solvents such as ionic liquids as well as in the context of biomass processing and CO2 capture, including solid-liquid, liquid-liquid and liquid-gas interfaces as well, to characterize in details the key interactions that influence the activity and selectivity investigate how the solvent and carbene precursors cooperate so that the transient carbene and the substrate can react in the catalytic process
Jil-Lorean Gieser E-Mail		Doctoral student at the group 'Inorganic Chemistry' of Prof. M. Behrens *Investigation of the Liquid-Phase Synthesis of Methanol using IR- and Raman- in-situ* Spectroscopy** examine the effect of a solvent in methanol synthesis regarding temperature regulation, heat removal, catalyst stability and catalyst performance Utilization of IR- and Raman- immersion probes for in-situ reaction monitoring and sampling Kinetic and mechanistic measurements and calculations Compare results to the gas-phase process
Rebeca Gomez Castillo E-Mail		Doctoral student at the group 'Molecular Theory and Spectroscopy' of Prof. DeBeer Theoretical and Spectroscopic Investigations into Biological Methane Oxidation Utilization of HERFD-XANES (high energy resolution fluorescence detected X-ray absorption near edge structure) spectroscopy to identify the electronic structure and coordination environment of metal complexes and proteins. Mössbauer characterization and HERFD-XANES studies of a series of high-valent diiron model complexes of the diirion active site of soluble Methane Monooxygenase (sMMO) to elucidate the electronic structure and core geometry of the key intermediate, MMO-Q. DFT provides additional insight into the spectroscopy, crucial information to understand the mechanism of sMMO.
Hrishikesh Joshi E-Mail ORCID		Doctoral student at the group ''Heterogeneous Catalysis' of Prof. Schüth Design and development of multilayered core-shell materials with interfacial control for cascade reaction Synthesis of multi-layered rattle-type core-shell materials with multiple catalytic sites for catalytic cascade reactions. Selective functionalization of intermediate layer for externally controlled diffusion. Characterization by ssNMR, BET and thermal analysis. Kinetic study of the mutual diffusion via the intermediate layer. Optimizing one-pot cascade reactions.
Julia Krüger E-Mail		Doctoral student at the group ''Inorganic Chemistry' of Prof. S. Schulze A mechanistical study on reduction reactions of group 15 compounds with low valent group 13 organyls Syntheses and reactivity studies of group 13/15 compounds by using sterically demanding ligands Characterization of the compounds by using NMR and IR spectroscopy as well as single crystal x-ray diffractometry Performance of quantum chemical calculations to generate an impression of the electronic properties and comparison with the experimental data Investigations to understand the reaction mechanism via in situ NMR spectroscopy
David Kuß E-Mail		Doctoral student at the group ''Molecular Catalysis' of Prof. Leitner Catalytic Reduction of Carbon Dioxide with Manganese Complexes Screening of catalysts and reaction conditions for the hydrogenation of CO2 via formate esters to methanol Analysis of reaction pathway by mechanistic experiments (e.g. isotope labelling) and DFT modelling of the energy profile Calculation of hydricity as a design tool for new complexes with an improved activity Synthesis of new ligands and manganese complexes Comparison of calculated and experimental properties (e.g. kinetics vs. energy span)
Stanislav Musikhin E-Mail		Doctoral student at the 'Institute for Combustion and Gasdynamics' of Prof. C. Schulz Microwave plasma synthesis of graphene and its laser-optical in situ characterization Gas-phase synthesis of graphene by microwave plasma treatment Developing the spectroscopic and heat-transfer models of laser-heated graphene Implementing in-situ laser-optical diagnostics (Laser-Induced Incandescence, Laser-Induced Breakdown Spectroscopy, Laser Extinction) to investigate graphene formation process Evaluation of electrocatalytic properties of synthesized graphene and its performance in batteries
Praveen Narangoda E-Mail		Doctoral student at the group 'Heterogeneous Reactions' of Prof. Schlögl Spectro-electrochemical characterization of manganese-based electrocatalysts for the oxygen evolution reaction (OER) Investigation of the influence of electrode formation and experimental conditions on the observed OER performance In situ spectroscopy and other ex situ techniques to investigate the properties of manganese-based electrocatalysts during OER to derive structure-function relationships
Nesli Özkan E-Mail		Doctoral student at the group 'Physical Organic Chemistry' of Prof. Sander Stabilization of High Spin Molecules in Polymer Matrices Synthesis of azide precursors of the phenyl nitrenes derivatives bearing bulky and cationic substitutes. Introducing the precursors to Nafion/Na+ membrane matrix via diffusion or ion exchange reaction Generating the nitrenes derivatives at cryogenic temperatures and tracking the thermal stabilization with UV/Vis and EPR spectroscopy while annealing Characterization of the thermal products with matrix isolation IR and Solid State NMR Spectroscopy Measurement of magnetic susceptibility versus temperature with SQUID magnetometer
Sarah Salloum E-Mail		Doctoral student at the group 'Inorganic Chemistry' of Prof. S. Schulz Low-Temperature Synthesis of Thermoelectric Group 14 and Group 15 Chalcogenide Nanoparticles by Thermal Decomposition of Tailor-Made Metal Organic Precursors (MOPs) in Ionic Liquids (ILs) Develop new reactive polynuclear IL precursors for the synthesis of phase pure nanomaterials of group 14 and group 15 chalcogenides (SnE, PbE, Sb₂E₃, Bi₂E₃, (Sb_xBi_1-x)₂E₃, (Bi_xSb_1-x)₂ (Te_ySe_1-y)₃; E = Se, Te) Incorporate heavy metal dopants (Ag, In, Tl) to improve TE properties Synthesize NPs using alternative ILs of promising cation/anion combinations to increase the solubility of MOPs and lower the binding affinity of the IL Characterization of NPs via PXRD, SEM, TEM, and EDX
Christine Schulz E-Mail		Doctoral student at the group 'Molecular Theory and Spectroscopy' of Prof. Neese Multiscale Computational Modeling of Metalloenzymes DFT investigation of active site geometries of metalloenzymes in the QM/MM scheme establishing structure spectroscopy relations using ab initio wavefunction methods
Nico Spiller E-Mail		Doctoral student at the group 'Molecular Theory and Spectroscopy' of Prof. Neese Larger iron-sulfur clusters are omnipresent in biological systems, but their electronic structure is not well understood Device models of the electronic structure of iron monomers and dimers to explain experimental spectra Extend the models from dimers to cubanes and the nitrogenase's FeMo-cofactor
Berenike Stahl E-Mail		Doctoral student at the group 'Mulliken Center for Theoretical Chemistry' with Prof. Bredow Modeling of catalytic surface reactions under exploitation of phase transitions To find possible applications in catalysis calculations of the surface properties of different VO2 phases and the influence of doping using periodic surface models with GGAs and hybrid functionals Investigation of adsorption properties of molecules on the surfaces Modeling of phase transitions and reactions using the (solid state) nudged elastic band ((ss)-NEB) method Single point DMFT calculations
Milada Teubnerova E-Mail		Doctoral student at the group 'Nanostructured Catalyst Materials' of Prof. Kleist Heterogenous Oxidation Catalysis in the Liquid Phase Development of single‐site catalysts based on metal‐organic frameworks (MOFs) containing well‐defined Co and Fe species within the pores of their framework structures. Synthesis of bimetallic Co/Fe oxide catalysts for the same reactions via the controlled thermal decomposition of bimetallic Co/Fe‐containing MOFs. Testing and optimization of reaction parameters in catalytic liquid‐phase oxidation reactions of secondary alcohols and cyclic olefins with developed catalyst materials. Development of a new in situ cell for the investigation of possible metal leaching during the catalytic reactions by using X-ray absorption spectroscopy (XAS).
Van Anh Tran E-Mail		Doctoral student at the group 'Molecular Theory and Spectroscopy' of Prof. Neese Magnetic Response Properties for open shell systems using pair natural orbital coupled cluster theory theoretical investigation of molecular magnetic properties of open shell systems with regard to spectroscopic parameters of electron paramagnetic resonance (EPR) measurements implementation of second-order property calculation algorithms, e.g. to compute the g-tensor
Anna Ulpe E-Mail		Doctoral student at the 'Mulliken Center for Theoretical Chemistry' with Prof. Bredow Quantum chemical investigation of the electronic properties of spinel ferrites MFe₂O₄ Investigation of the influence of the degree of inversion x (0 ≤ x ≤ 1), the spin configuration, and doping on the optical and electronic properties of [M_1-xFe_x]^T[M_xFe_2-x]^OO₄ (M = Mg, Sc - Zn) Selection of promising candidates as electrode material for photoelectrochemical water splitting Stability and band gap investigated via self-consistent hybrid DFT calculations Calculation of optical spectra with GW-BSE In-depth investigation of structure-function relationships
Mingquan Yu E-Mail		Doctoral student at the group 'Heterogeneous Catalysis' of Prof. Schüth Design of nanostructured robust non-noble metal oxides for electrochemical water oxidation Synthesis of mesostructured cobalt based oxide through nanocasting, evaluation of their efficiency for water electrolysis; Doping foreign elements to develop novel mesostructured bi/tri-metallic oxide, extensive study on the influence of doping and discussion the relationship between the influence and their electrocatalytic property; Operando investigating the oxygen evolution reaction (OER), using in-situ Raman spectroscopy to identify the composition of the active phase and to probe structural change on the surface of catalysts.

Alumni

Date of Defense	Name	Title of Thesis	Group
December 2018	Lukas John	Computational insights and catalyst syntheses for the electrochemical CO₂ reduction	Inorganic Chemistry (Prof. S. Schulz)
June 2019	Casey van Stappen	Fundamental and Practical Spectroscopic Studies Towards Understanding the Electronic Structure and Reactivity of Nitrogenases	Inorganic Spectroscopy (Prof. S. DeBeer)
August 2019	Niklas Cibura	Fundamental studies on catalytic properties of manganese oxides in oxidation reactions	Nanobased Heterogeneous Catalysts (Dr. S. Ristig)
August 2019	Kevin Dzialkowski	Dispersionswechselwirkungen in schweren Gruppe 15 Elementverbindungen	Inorganic Chemistry (Prof. S. Schulz)
September 2019	Christian Froese	Mechanistic studies on the synthesis of higher alcohols over bimetallic catalysts	Laboratory of Industrial Chemistry (Prof. Martin Muhler)
December 2019	Fatih Özcan	Development of Coprecipitated Late 3d Transition Metal Based Catalysts for Energy Conversion Related Applications	Inorganic Chemistry (Prof. M. Behrens)

Coordination Office

Speaker
Prof. Dr. Frank Neese
Coordinator
Rita Groever, M.A.
Address
IMPRS-RECHARGE c/o Max-Planck-Institut für Chemische Energiekonversion Stiftstr. 34-36 45470 Mülheim an der Ruhr