Unraveling the nature and the identity of the active site in heterogeneous catalysis by a multi-scale and multi-technique approach
Professor Matteo Maestri, Politecnico di Milano, Italy
There is no doubt that the rational interpretation of the structure-activity relationship in catalysis is a crucial task in the quest of engineering the chemical transformation at the molecular level. In this respect, multiscale analysis based on structure-dependent microkinetic modelling is acknowledged to be the essential key-tool to achieve a detailed mechanistic understanding of the catalyst functionality in reaction conditions. In this talk, I will present the development of a methodology for the study of the structure-activity relationship in heterogeneous catalysis via a structure-dependent multiscale and multi-technique approach. This includes the combined application of both experimental analysis (kinetic experiments, operando spectroscopy) and first-principles and multiscale simulations. Selected examples in the context of CH4 dry reforming, CO2 hydrogenation on metal catalysts and NO oxidation will be used as show-cases. As a whole, this methodology makes it possible to reach a molecular level description of the catalyst material in reaction conditions and its catalytic consequences in terms of reactivity. As such, it paves the way towards the use of a rigorous theoretical description for the interpretation of the experimental evidence in terms of structure-activity relationships.
Matteo Maestri (Ph. D., PoliMI, 2008) is a Full Professor of Chemical Engineering at the Politecnico di Milano, Italy. He has been visiting scholar at the University of Delaware, USA (2006-2007), Alexander von Humboldt Fellow and at the Fritz-Haber-Institute in Berlin, Germany (2009-2010) and at the Department of Chemistry of TUM, Munich, Germany (2011). His main research interests are related to fundamental analysis of catalytic kinetics and multiscale modeling of catalytic processes, by applying and developing methods that span from atomistic (DFT) calculations to CFD, and from kinetic analysis to operando-spectroscopy. He has been awarded the 3 ERC grants (ERC Starting Grant + 2 ERC Proof-of-concept). He has been the recipient of several international awards including the honorary title of TUM Ambassador (2021), TUM, Munich, Germany, and the Gold Medal in Catalysis “Gian Paolo Chiusoli” by the Italian Chemical Society (2022).
CO2 Reforming of CH4 over Ni-MgO-Cex-Zr(1-x)O2 Catalysts
Professor Hyun-Seog Roh, Yonsei University, South Korea
Ni-MgO-Cex-Zr(1-x)O2 catalysts are developed and applied to CO2 Reforming of CH4. Ni–MgO–CeO2 shows the smallest Ni particle size and the particle size increases with increasing ZrO2 content. Ni–MgO–Ce0.6Zr0.4O2 exhibits the largest oxygen storage capacity. The size of the Ni particle and the oxygen storage capacity are found to be the primary and secondary key factors that influence the catalytic performance, respectively. The turnover frequency is dependent on the size of the Ni particle, but the catalytic performance is affected by the number of Ni active sites, which is estimated from the reduction degree and Ni particle size. Overall, the Ni–MgO–Ce0.8Zr0.2O2 catalyst shows the highest performance owing to the high reduction degree and small Ni particle size.
Hyun-Seog Roh (Ph. D., Yonsei University, 2001) is a Professor of Environmental Energy Engineering at Yonsei University, South Korea. His research interests comprise of hydrogen production, C1 chemistry, Bio-oil upgrading, Desulfurization, Liquid phase oxidation of aromatic compounds, DeNOx, Microwave catalysis, Synthesis of nanoporous materials, Inorganic membrane, and VOCs removal. As the author of 201 published papers and the inventor of 27 patents, Professor Roh is an outstanding scientist with an h-index of 60 and has been ranked globally as the Top 2% Scientist on multiple occasions (2020 & 2021). He also serves as the Director of BK 21 Four Project, Yonsei University, and on the editorial boards for Journal of CO2 utilization and Catalysts.