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

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

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

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

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.

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

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

• Synthesis of 3d transition metal / Ga based catalyst precursors with different ratios in a layered double hydroxide (LDH) structure by coprecipitation at constant pH
• Post-synthesis treatment including thermal decomposition of precursor structure and formation of target intermetallic nanoparticles in subsequent reduction process
• Investigation of catalytic performance in thermal and electrochemical CO2 hydrogenation / reduction reactions
• Application of various characterization methods along the catalyst preparation process (e.g. XRD, BET, SEM, TPDRO)

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

• 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

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).

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