Report by Dr. Evgeny A. Pidko “Operando description and modeling of catalytic systems” 
12 August 2019

20190812-01On August 9  2019, at SCTMS Dr. Evgeny A. Pidko gave the report “Operando description and modeling of catalytic systems”. He shared the practical problems of experimental and theoretical studies of catalysis.

Dr. Evgeny A. Pidko is Head of the Inorganic Systems Engineering group at the Chemical Engineering Department of Delft University of Technology (Netherlands) and Head of the “TheoMAT” group of theoretical chemistry at ITMO University (St. Petersburg), and in his report he talked about the work of these two scientific groups and the problems that they solve.

“Over the last decade, computational chemistry has become one of the key component of catalysis research and has deserved a place in the catalysis toolbox next to common laboratory techniques such as FTIR, NMR or XRD., – speaks Dr. E. Pidko. – The progress in a fundamental understanding of catalytic phenomena currently relies largely on quantum chemical computations. State-of-the-art quantum chemical methodologies and, particularly, the density functional theory (DFT) methods have matured to the level that they can be routinely used not only to rationalize but also to design of experimental studies of catalysis”.

The report has clearly illustrated the problem of model definition in computational studies on industrially-relevant catalytic systems and emphasized the need for new operando modeling approaches (that is, methods that allow for the influence of the environment and external conditions corresponding to the real catalytic process) to get progress towards predictive modeling in catalysis.

The speaker paid special attention to practical methods of studying chemical processes in multicomponent reactive solutions and raised issues related to modeling accuracy, power and limitations of the available approaches and methodologies. Dr. Pidko spoke about the latest research of his scientific groups on the heterogeneous catalysis of selective methane oxidation, and homogeneous hydrogenation catalysis. Also questions were raised about the possible implications of the selective agreements between reductionism-dominated theories and highly complex catalytic experiments.

Dr. E. A. Pidko emphasized the need to the necessity of establishing a balance between the reductionist and systems approaches and the development of new operando modeling approaches to studying complex multicomponent reaction systems.


Evgeny Pidko (Moscow, Russia, 1982) received PhD from Eindhoven University of Technology in 2008, where in 2011-2017 he was an Assistant Professor of Catalysis for Sustainability. In 2016 he became a part-time professor of theoretical chemistry at ITMO University, St. Petersburg. Since September 2017 he is an Associate Professor and head of the Inorganic Systems Engineering group at the Chemical Engineering Department of Delft University of Technology. Evgeny Pidko serves as a member of the advisory boards of ChemCatChem and Catal. Sci. Technol. journals. He is an author of over 160 publications on various topics of computational, physical, inorganic, supramolecular chemistry, catalysis and chemical engineering. In his research he successfully combines experiments and theory to understand molecular mechanisms underlying the behavior of various chemical systems ranging from heterogeneous and homogeneous catalysis to inorganic functional materials and use these fundamental insights to guide the development of new more sustainable and efficient chemical technologies.