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【理论与计算化学讲座】Modelling of heterogeneous catalysts in ambient conditions


报告人:Prof. Philippe Sautet (University of California, Los Angeles,    



摘要The determination of the structure of heterogeneous catalytic systems, under operation conditions, is a key point for a detailed understanding of the nature of active sites and for the rational design of efficient catalysts. In this lecture I will present cases where theory provides key insights in link with experiments for a successful determination of the catalyst structure under pressure, or in a liquid. A first example will deal with small supported Pt cluster (Pt13) on alumina under hydrogen pressure. XANES and DFT prove that this small particle accommodate three times more hydrogen atoms than a flat Pt(111) termination.1 In addition, theory predicts a restructuring of the cluster at high hydrogen coverage. A second example will deal with Co3O4 under a pressure of O2 and H2O or H2 and H2O, where hydroxyl group form and the surface is reduced. We will show how in specific conditions, surface triaqua complexes can form at the interface.2-3 Finally, we will consider the case where catalysis occurs at the solid/liquid interface. I will present briefly the methods accessible to model the influence of the solvent. I will then explain how a gamma-alumina support can be decomposed by hydrolysis in biomass catalysis conditions, and how to prevent this decomposition by using poly-alcohol molecules.4


1)  C. Mager-Maury, G. Bonnard, C. Chizallet, P. Sautet, P. Raybaud, H2 induced reconstruction of supported Pt clusters : metal-support interaction versus surface hydride, ChemCatChem 3, 200-207 (2011)

2) G. Yan, P. Sautet, Surface Structure of Co3O4(111) under Reactive Gas-Phase Environments, ACS Catal. 2019, 9, 6380−6392

3) G. Yan, T. Wähler, R. Schuster, M. Schwarz, C. Hohner, K. Werner, J. Libuda, P. Sautet

Water on Oxide Surfaces: A Triaqua Surface Coordination Complex on Co3O4(111)

J. Am. Chem. Soc. 2019, 141, 5623−5627

4) R. Réocreux, E. Girel, P. Clabaut, A. Tuel, M. Besson, A. Chaumonnot, A. Cabiac, P. Sautet, C. Michel, Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water, Nature communications 2019, 10, 3139


报告人简介Philippe Sautet has studied at “Ecole Polytechnique” in Paris and defended his doctorate in Theoretical Chemistry at Orsay University (Paris XI) in 1989. He then entered CNRS at the Institute of Research on Catalysis in Lyon, where he developed and lead a group devoted to the applications of theoretical chemistry to heterogeneous catalysis. He spent a sabbatical at Berkeley University. After being the director of the laboratory of Chemistry at the ENS of Lyon for 8 years, he was director of the “Institut de Chimie de Lyon”, a cluster of chemistry laboratories in Lyon, from 2007 to 2015. Philippe Sautet is now Professor at the Chemical and Biomolecular Engineering department and at the Chemistry and Biochemistry department of UCLA. He has published over 300 scientific papers. The impact of his research is illustrated by more than 100 invited lectures at conferences and by a H factor of 61. He received several awards including the silver medal of CNRS in 2007, the Paul Pascal Prize of the French Academy of Science in 2008 and the Pierre Süe Grand Prize of the French Chemical Society in 2012. He was elected at the French Academy of Science in 2010. In addition France distinguished him as “Chevalier de l'Ordre National du Mérite” for his action in research and research organization and as “Chevalier de l’ordre des palmes académiques” for his teaching and action towards students. He is nominated in several councils or committees and is associate editor of ACS Catalysis, an international journal published by the American Chemical Society.