At Roithová group, we aim to improve understanding of catalytic transformations by designing and studying novel catalysts. Our current projects consist of organometallic chemistry; unveiling the reactive intermediates in photocatalytic and electrocatalytic transformations and the determination of secondary coordination sphere effects on small molecule activation. In our work, we aim to identify and isolate key reactive intermediates and learn how to manipulate them. The obtained knowledge will provide us a way forward for smart catalyst design.
We are looking for students who are:
- Eager to learn new things
- Interested in reactivity testing of new metal complexes
- Interested in the exact details of chemical reactions
- Like experimenting and being creative
- You can choose from one or more topics of our expertise:
- Analysis of properties of novel catalytic systems (mass spectrometry, electrochemistry, photochemistry, NMR spectroscopy, gas chromatography)
- Theoretical investigation of metal complexes and their reactions (DFT calculations)
You can find the general profiles of the PhD's in our group below.
Research Project: Electrochemical Small Molecule Activation Using Molecular Complexes
Small molecules like CO2, O2, H2O and NH3 can be converted to other chemicals using electrochemical methods. My project focuses on designing and studying transition metal based molecular complexes as catalysts for activation of small molecules as mentioned above. To study such catalysts, we use electrochemical techniques like cyclic voltammetry, and bulk electrolysis. In our group, we also have combined electrochemistry with mass spectrometry (EC-MS). Using hyphenated EC-MS, I aimed to determine the mechanism of catalysis performed by transition metal complexes.
My project focuses on synthesis of molecular cage catalysts and studying the effect of cations ( multi charged) in the secondary coordination sphere of molecular catalysts for the electrocatalytic CO2 reduction reactions (CO2RR), oxygen reduction reactions (O2RR) and hydrogen evolution reaction (HER). Insight into reaction mechanisms can help understand the catalytic cycle which is vital to tune up the activity of the catalyst. Thus, we employ mass spectrometry techniques to trap and characterize reaction intermediates involved in the mechanism using in house electrochemistry coupled mass spectrometry (EC-MS) and ion spectroscopy.
Development of new methods for interfacing flow chemistry with ESI-MS
Studying reactive intermediates involved in catalysis is challenging due to their short-lived and reactive nature. Therefore, the precise control over reaction conditions by flow chemistry and the superior sensitivity of mass spectrometers are key. Recently, we published1, and bench marked a new approach here and are currently expanding it’s capabilities.
- Combining gas liquid flow with ESI-MS.
- Implementation and development of photochemical methods in flow with ESI-M
- Characterization and validation of an inline UV-flow cell with ESI-MS
1: Tripodi, G. L., Derks, M. T., Rutjes, F. P., & Roithová, J. (2021). Tracking Reaction Pathways by a Modular Flow Reactor Coupled to Electrospray Ionization Mass Spectrometry. Chemistry‐Methods, 1(10), 430-437.