Combined theoretical and spectroscopic mechanistic studies for improving activity and selectivity in heterogeneous catalysis

• Published in: Catalysis today Vol. 285; pp. 166 - 178
• Main Authors: Boronat, Mercedes, Concepción, Patricia
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2017
• Subjects: C[sbnd]C bond forming reactions; Catalyst design; DFT; Hydrogenation; IR spectroscopy; Kinetics; DFT; Kinetics; Catalyst design; CC bond forming reactions; IR spectroscopy; Hydrogenation
• ISSN: 0920-5861; 1873-4308
• DOI: 10.1016/j.cattod.2016.11.048

[Display omitted] •The high selectivity of Au/TiO2 is due to a cooperation between gold and the support.•Pt catalysts can become chemoselective by decoration of the metal surface with TiOx.•An adequate choice of the support may change the reaction pathway and final product.•The selectivity in Sonogashira reaction depends on the metallic/cationic gold ratio. By combining theoretical modelling, in situ spectroscopy and kinetic studies it is possible to understand, at the molecular level, the role that the different types of active centres co-existing on real heterogeneous catalysts play on each elementary step of the global reaction mechanism. The fundamental knowledge acquired by means of this multi-disciplinary approach in two selected reactions, the chemoselective hydrogenation of substituted nitroaromatics and the Sonogashira coupling between aryl halides and alkynes, is applied to direct the rational synthesis of more efficient industrial catalysts based on noble metal particles supported on metal oxides.