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Journal articles
Knowledge Based Catalyst Design by High Throughput Screening of Model Reactions and Statistical Modelling.
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.
Cited literature [24 references]
https://hal-ifp.archives-ouvertes.fr/hal-00864211
Contributor : Françoise Bertrand <>
Submitted on : Thursday, September 26, 2013 - 1:24:55 PM
Last modification on : Friday, June 18, 2021 - 11:50:12 AM
Long-term archiving on: : Friday, April 7, 2017 - 12:41:14 AM
Contributor : Françoise Bertrand <>
Submitted on : Thursday, September 26, 2013 - 1:24:55 PM
Last modification on : Friday, June 18, 2021 - 11:50:12 AM
Long-term archiving on: : Friday, April 7, 2017 - 12:41:14 AM
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