MoHCa is young and dynamic group. We are always one step ahead in exploring new developments and anticipate future technologies. As our main goal we adopted improvement of catalytic processes which can be applied in industrial area. We are in great interest of production high value chemicals. One of our currently studied issue affects manufacturing of vitamins and fragrances precursors. It is known that catalysis works very well in this type of reaction (hydrogenation) but we are looking for new, unconventional approach as an attractive alternative for current methods. We also perform organic synthesis catalyzed by new materials which lead to milder reaction conditions, hance, it is in line with Green Chemistry principles. Additionaly, as our strong point we may highline characterization of our catalysts. Beyond a wide range of techniques performed in IPC PAS (including new method invented by our team) we have in situ core level X-ray spectroscopy at our disposal.

MoHCa as a comprehensive group conducts research in various fields. Among others, we have experiance in catalytic reactions with hydrogen flow, therefore we use this knoledge to purify enviroment. Thanks to metal catalysts supported on carbonaceous and zeolite materials we are able to clean up water and air from hazardous chlorine-containing contaminants. 

MoHCa team always aims to understand observed reactivity at the most basic, molecular level. We apply state-of-the-art quantum chemical methods to explain and tune catalytic activity and selectivity towards desired substrates and products. The key intermediates are subject of studies that go beyond popular density functional theory (DFT). We apply approximate wave function-based methods to reach chemical accuracy in order to compare with experimental data. Theoretical projects carried out in our group include fine tuning of electron flow in [FeFe]-hydrogenases for biohydrogen prodcution or dioxygen activation in charge transfer processes.

The key projects carried out currently in the MoHCa group include:

Hydrogenation on low-cost transition metal catalysts for fine chemical industry

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Hydrodechlorination of chloroorganic compounds (TCE, DCA, PCE) in gas and liquid phase with nickel based carbon and zeolite catalysts

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Application of new catalysts in organic synthesis

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Unraveling basics of catalytic processes by in-situ core level X-ray spectroscopy

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Electronic structure of 3:1 site-differentiated iron-sulfur complexes

PI: dr Adam Kubas ( more ≫

Reactivity of the dialkyl zinc compounds

Investigators: dr hab. Jacinto Sa (, dr hab. Jakub Szlachetko ( and dr Adam Kubas ( more ≫

Electronic coupling matrix elements from multireference calculations

PI: dr Adam Kubas ( In collaboration with prof. Jochen Blumberger. read more ≫