Knowledge Based Catalyst Design by High Throughput Screening of Model Reactions and Statistical Modelling.

Guilhem Morra; David Farrusseng; Christophe Bouchy; Stéphane Morin

Knowledge Based Catalyst Design by High Throughput Screening of Model Reactions and Statistical Modelling.

Guilhem Morra ¹ David Farrusseng ² Christophe Bouchy ^{1, *} Stéphane Morin ¹

* Corresponding author

2 IRCELYON - Institut de recherches sur la catalyse et l'environnement de Lyon

Abstract : Material design and synthesis are key steps in the development of catalysts. They are usually based on an empiric and/or theoretical approach. The recently developed high-throughput experimentation can accelerate optimisation of new catalytic formulations by systematic screening in a predefined study domain. This work aims at developing a QSAR (Quantitative Structure Activity Relationship) method based on kinetic and mechanistic descriptors for metal and acid catalysis. Physico-chemical features of approximately sixty bimetallic catalysts have been measured according to their performance in two model reactions: xylene hydrogenation for catalysis on metallic sites and isomerisation of 3,3-dimethyl-1-butene for catalysis on acid sites. These descriptors were finally used to model the performances of around twenty catalysts for a more complex reaction: n-decane dehydrogenation.

Document type :

Journal articles

Domain :

Chemical Sciences / Catalysis

Complete list of metadatas

Cited literature [24 references] Display Hide Download

https://hal-ifp.archives-ouvertes.fr/hal-00864211
Contributor : Françoise Bertrand <>
Submitted on : Thursday, September 26, 2013 - 1:24:55 PM
Last modification on : Thursday, February 7, 2019 - 4:30:08 PM
Long-term archiving on : Friday, April 7, 2017 - 12:41:14 AM

Morra.pdf

Publisher files allowed on an open archive

Knowledge Based Catalyst Design by High Throughput Screening of Model Reactions and Statistical Modelling.

File

Identifiers

Collections

Citation

Export

Metrics

315

334

Contact

Knowledge Based Catalyst Design by High Throughput Screening of Model Reactions and Statistical Modelling.

File

Identifiers

Collections

Citation

Export

Share

Metrics

315

334

Contact