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Implementation of the Multi-Channel Monolith Reactor in an Optimisation Procedure for Heterogeneous Oxidation Catalysts Based on Genetic Algorithms

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A multi-criteria optimisation procedure based on genetic algorithms is carried out in search of advanced heterogeneous catalysts for total oxidation. Simple but flexible software routines have been created to be applied within a search space of more then 150,000 individuals. The general catalyst design includes mono-, bi- and trimetallic compositions assembled out of 49 different metals and depleted on an Al2O3 support in up to nine amount levels. As an efficient tool for high-throughput screening and perfectly matched to the requirements of heterogeneous gas phase catalysis - especially for applications technically run in honeycomb structures - the multi-channel monolith reactor is implemented to evaluate the catalyst performances. Out of a multi-component feed-gas, the conversion rates of carbon monoxide (CO) and a model hydrocarbon (HC) are monitored in parallel. In combination with further restrictions to preparation and pretreatment a primary screening can be conducted, promising to provide results close to technically applied catalysts. Presented are the resulting performances of the optimisation process for the first catalyst generations and the prospect of its auto-adaptation to specified optimisation goals.
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Keywords: Genetic algorithm; catalyst optimisation; monolith; multi-channel reactor; total oxidation

Document Type: Research Article

Affiliations: Department of Chemistry, Ernst-Berl-Institute of Technical and Macromolecular Chemistry, Chemical Technology II, Darmstadt University of Technology, Petersenstrasse 20, D-64287 Darmstadt, Germany.

Publication date: January 1, 2007

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  • Combinatorial Chemistry & High Throughput Screening publishes full length original research articles and reviews describing various topics in combinatorial chemistry (e.g. small molecules, peptide, nucleic acid or phage display libraries) and/or high throughput screening (e.g. developmental, practical or theoretical). Ancillary subjects of key importance, such as robotics and informatics, will also be covered by the journal. In these respective subject areas, Combinatorial Chemistry & High Throughput Screening is intended to function as the most comprehensive and up-to-date medium available. The journal should be of value to individuals engaged in the process of drug discoveryand development, in the settings of industry, academia or government.
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