New findings about Q

MPI CEC employees publish in JACS

Due to the diverse applications of methanol, whether as a fuel source, fuel additive or for power generation via fuel cells, it is of scientific and industrial interest to develop economical and sustainable methods for the production of industrial quantities.

The enzyme methane monooxygenase (MMO) catalyzes the oxidation of methane to methanol. In nature, two variants of this enzyme exist. The soluble MMO (sMMO) features a diiron core in its active center, while the particulate MMO (pMMO) utilizes copper. While a detailed understanding of the structure of these enzymes in all of its catalytic states is crucial for an in-depth insight of the reaction mechanism, scientists have debated for years about the structure of the key intermediate Q in sMMO.

Rebeca Gómez Castillo, PhD student at the IMPRS RECHARGE, and Prof. Serena DeBeer, director of the department ‚Iorganic Spectroscopy’ at MPI CEC, in a collaborative effort with the research groups of Prof. Lawrence Que Jr. and Prof. John D. Lipscomb of University of Minnesota, performed a detailed study on the controversial structure of the active site of intermediate Q.

This research was based on the local technique Kα HERFD-XAS (high energy resolution fluorescence detected X-ray absorption near edge structure), a powerful tool that overcomes the limitations of conventional x-ray absorption spectroscopy. When compared with synthetic model complexes spectra and supported by quantum chemical calculations, the analysis of the Kα HERFD-XAS data provides valuable information for clarifying the controversial structure of intermediate Q.

The study is published in the "Journal of the American Chemical Society" (JACS).

Find the publication in JACS:

High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase

J. Am. Chem. Soc., Article ASAP DOI: 10.1021/jacs.7b09560


Publication of IMPRS RECHARGE student in Faraday Discussions

Sascha Gehrke and colleagues in renowned journal

Sascha Gehrke, student of our IMPRS RECHARGE in the group of Prof. Barbara Kirchner, has succeeded in placing a publication in the Faraday Discussions journal together with colleagues. Faraday Discussions is a scientific journal published by the Royal Society of Chemistry, which publishes original research papers presented during a Faraday Discussions Meeting.

The publication, in which Mr. Gehrke is lead author, is about a method by which the (diffusion-corrected) exchange rate of weak interaction partners in liquids can be determined from computer simulations. The method includes corrections to take account of the effects of the random mixing of the liquid.

The special thing about a publication in Faraday Discussions is that you do not simply submit articles there as usual, but authors are invited to publish something, which can then be extensively discussed at a Faraday Discussions meeting. The topic of the corresponding Discussions Meeting was "Ionic liquids: from fundamental properties to practical applications". Sascha Gehrke and his colleagues were invited to participate in the discussion and thus to the issue with a publication.

Short summary:

Liquid properties are the result of a subtle interplay between various attractive and repulsive interactions that make their prediction notoriously difficult. These interactions may be strong, as those between two charged species, or weak, as those leading to the formation of hydrogen bonds. Questions, such as how long does a hydrogen bond live, or how long do two ions aggregate are thus at the heart of theoretical chemistry research on liquid systems. The answer, however, is hardly ever trivial, especially in complex liquids, where a myriad of other processes couples to the elementary dynamic processes of interest. While statements such as “a hydrogen bond may only form, after two particles have approached each other” sound trivial on paper, advanced and state-of-the-art methods are required to uncouple the random motions of particles from the bond formation process. In the article, we apply such a method to study the hydrogen bond and ion pair dynamics of ionic liquids. The chosen approach is not only a robust way to isolate the target processes, but additionally reveals valuable information about other dynamical processes, which are only slightly understood to date.

Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, and B. Kirchner. (2017) Structure and lifetimes in ionic liquids and their mixtures, Faraday Discussions, doi: 10.1039/C7FD00166E



Students of the International Max Planck Research School on Reactive Structure Analysis for Chemical Reactions organized their first conference

Catalysis for Sustainable Chemical Energy Conversion (CSCEC)
September 17th - 21st, 2017

About 100 international scientists from various fields of catalysis research participated in the IMPRS-RECHARGE Scientific Symposium at the NanoEnergieTechnikZentrum (NETZ). The five-day event took place at the campus of the University of Duisburg-Essen from September 17-19, 2017.

The conference titled "Catalysis for Sustainable Chemical Energy Conversion (CSCEC2017)" focused on current developments in catalytic processes for sustainable energy conversion with the aim of a climate relevant decrease of CO2 emissions.
The keynote lectures concentrated on general concepts of catalysis for sustainable energy conversion, such as the electro-catalytic water splitting for the production of the climate neutral energy carrier hydrogen as well as the syngas conversion for the synthesis of high-energy fuels from CO2. Additionally, the conference offered the opportunity to discuss several presentations and poster contributions from the registered participants.

The numerous registrations and the broad thematic range of the conference contributions made the symposium a truly successful event. It was organized by the students of the IMPRS-RECHARGE and will be held regularly. Further information on the conference can be found on the CSCEC website.


High-performance computer for IMPRS students

Since the end of 2016 the IMPRS-RECHARGE students can use an own computer cluster that is attached to the existing high-performance computer at the MPI for Chemical Energy Conversion. Such a computer cluster expedites the calculations of molecular structures so it helps the students to understand the molecular basis of chemical energy conversion processes. The processing capacity of a conventional computer is not sufficient for such complex calculations.

Dr. Frank Wennmohs, teamleader of the ORCA-group at the MPI CEC, explained that due to the implementation of theoretical techniques with high-performance computers chemical phenomena can be elucidated and even predicted. Thus theoretical methods build a bridge between theory and experiment of which research in general and especially the doctoral projects of our students can benefit.


Ortega, K. F., Anke, S., Salamon, S., Özcan, F., Heese, J., Andronescu, C., Landers, J., Wende, H., Schuhmann, W., Muhler, M., Lunkenbein, T., Behrens, M., Topotactic synthesis of porous cobalt ferrite platelets from a layered double hydroxide precursor and their application in oxidation catalysis. Chem. Eur. J. 2017, 23:12443-12449. DOI: 10.1002/chem.201702248

Chakrapani, K., Özcan, F., Ortega, K. F., Machowski, T., Behrens, M., Composition-dependent effect of the calcination of cobalt-, nickel-, and gallium-based layered double hydroxides to mixed metal oxides in the oxygen evolution reaction. ChemElectroChem 2018, 5:93-100. DOI: 10.1002/celc.201700936

Gehrke, S., von Domaros, M., Clark. R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A. and Kirchner, B.,  Structure and lifetimes in ionic liquids and their mixtures, Faraday Discuss., 2018, 206: 219-245. DOI: 10.1039/C7FD00166E


Elfgen, R.; Holloczki, O.; Kirchner, B., A molecular level understanding of template effects in ionic liquids. Acc. Chem. Res., 2017, 50: 2949-2957. DOI: 10.1021/acs.accounts.7b00436

Yu, M.; Chan, C.; Tüysüz, H., Coffee waste templating of metal ion substituted cobalt oxides for oxygen evolution reaction. ChemSusChem, 2018, 11: 605-611. DOI: 10.1002/cssc.201701877

Gehrke, S., Schmitz, K., Hollóczki, O. Is carbene formation necessary for dissolving cellulose in ionic liquids? Gehrke, S.; Hollóczki, O., Are there carbenes in N-heterocyclic carbene organocatalysis? J. Phys. Chem B. 121:4521-4529 DOI: 10.1021/acs.jpcb.7b00631.

Gomez Castillo, R.; Banerjee, R.; Allpress, C.; Rohde, G. T.; Bill, E.; Que Jr., L.; Lipscomb, J. D.; DeBeer, S., High-energy resolution fluorescence detected X-ray absorption of the Q intermediate of soluble methane monooxygenase. J. Am. Chem. Soc. 2017, 139: 18024-18033. DOI: 10.1021/jacs.7b09560

Gehrke, S.; Hollóczki, O., Are there carbenes in N-heterocyclic carbene organocatalysis? Angew. Chem. Int. Ed. 2017, 56: 16395-16398. DOI: 10.1002/anie.201708305 // German Translation: Treten in der N-heterozyklischen Carben-Organokatalyse wirklich Carbene auf? Angew. Chem. 2017, 129: 16613-16617.

Elfgen, R., Holloczki, O., Ray, P., Groh, M. F., Ruck, M., Kirchner, B., Theoretical investigation of the Te4Br2 molecule in ionic liquids. Z. Anorg. Allg. Chem., 2017, 643, 41-52, DOI: 10.1002/zaac.201600342

Gehrke S., Hollóczki O., A molecular mechanical model for N-heterocyclic carbenes. Phys. Chem. Chem. Phys. 2016, 18, 22070 – 22080, DOI: 10.1039/C6CP02624A


Day of Catalysis

Lectures around the topic 'catalysis'

November 6th, 2018
MPI for Kohlenforschung, Germany


Max Planck Research School

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