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Scientific Focus

Research group of Nanomaterials modeling

CASCATBEL – CAScade deoxygenation process using tailored nanoCatalysts for the production of BiofuELs from lignocellullosic biomass

FP7-NMP-2013-LARGE-7, 2013-2017, SP1-Cooperation, Collaborative project GA No. 604307.


The project is aimed to the development of a multi-step process for the production of second-generation biofuels from lignocellulosic biomass in a cost-efficient way through the use of tailored nanostructured catalysts. The proposed process is based on the cascade combination of three catalytic transformations: catalytic pyrolysis, intermediate deoxygenation and hydrodeoxygenation. The use of nanostructured catalysts will be the key tool for obtaining in each chemical step of the cascade process, the optimum deoxygenation degree, as well as high efficiency, in terms both of matter and energy, minimizing at the same time the possible environmental impacts.

The consortium of participants will be formed by 18 partners, including 4 research institutions, 7 universities, 5 large industries and 2 SME; they include, e.g., Universita‘ Degli Studii di Milano-Bicocca, Max Planck Institute Für Kohlensforschung, Universiteit Utrecht, ENI, The University of Warwick, Heyrovsky Institute of Physical Chemistry.

Our role in the project: Theoretical investigation of the structure and properties of relevant catalysts – metal clusters and metal oxide clusters supported on zeolites, hierarchical zeolites, and active carbon. Investigation of mechanisms of catalysed deoxygenation reactions.

Intelligent Desing Of Nanoporous Adsorbents And Catalysts

Center of Excellence GA ČR, Project No. P106-12-G015


The goal of this project is the design and discovery of novel nanoporous materials for adsorption, catalysis, and bio-related applications. Zeolites, ordered mesoporous molecular sieves and metal-organic-frameworks will be investigated. Research will focus on the novel class of lamellar zeolites exhibiting both micro and mesoporosity. The proposed research strategy is based on the multi-disciplinary and multi-level approach: (i) the synthesis of novel materials followed by thorough characterization of their structures and properties and also modeling; (ii) tailored material design, preparation, testing, and applications. A combination of experimental techniques (diffraction, spectroscopy, microscopy, adsorption, etc.) with theoretical approaches will allow to extract relevant information based on which the research approach can be advanced from the trial and error level to rational design followed by preparation of new materials with optimized properties. 

Project is carried out in close collaboration of experimental and theoretical teams from 5 different institutions: Prof. J. Čejka – principal investigator (ÚFCH JH, AV ČR), Doc. R. Bulánek (Univerzita Pardubice), Dr. D. Kubička (VÚAnCh), Dr. O. Bludský (ÚOCHB AV ČR)  and our team. 

Our role in the project: Theoretical investigation of the properties of relevant materials investigated in parallel by collaborating experimental groups, study of the reaction mechanisms, design of new materials for catalysis and adsorption.


Combined Experimental and Theoretical Investigation of Catalytic Properties of Metal Organic Frameworks

GA ČR, Project No. 14-07101S


A combination of theoretical and experimental investigation of catalytic activity of Metal Organic Frameworks (MOF's) is proposed. Suitable MOF catalysts for particular reactions (alcoxylation, aldol condensation, transesterification, and reactions of amines) will be identified. Experimental part of the study consiss of (i) detail characterization of MOF catalysts (XRD, electron microscopy, adsorption experiments, and FTIR) and (ii) catalytic activity testing in fixed-bed reactors. A parallel theoretical investigation of the same set of reactions and catalysts is aimed to (i) interpretation of spectroscopic and adsorption experimental data at molecular level and (ii) understanding of catalytic activity of MOF's and mechanisms of investigated reactions.

Project is carried out in close collaboration of experimental and theoretical teams from 3 different institutions: Prof. J. Čejka (ÚFCH JH, AV ČR), Dr. O. Bludský (ÚOCHB AV ČR)  and our team as principal investigator.

Our role in the project: Theoretical investigation of the properties of metal organic frameworks, properties of catalytic sites in particular, and investigation of reaction mechanisms.


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