Dynamic catalyst discovery

Gasparini G, Dal Molin M, Prins LJ (2010) Dynamic approaches towards catalyst discovery. Eur J Org Chem 2429-2440... 

Figure 28 (a) Schematic illustration of the application of dynamic covalent capture for catalyst discovery, (b) target reaction,... 

The issues of evolutionary library design in the frame of material and catalyst discovery were described. Concepts of diversity management on material library to enhance the efficiency of the optimisation were proposed. The diversity monitoring is implemented via two different approaches. The first deals with a dynamic monitoring of mutation and crossover rates, whereas the second involves a selection step based on sample distance . Simulations of optimisation were performed on a surface response, which was designed to mimic realistic data. Algorithm performances were compared in terms of both efficiency and reUability. 

In situ dynamic surface structural changes of catalyst particles in response to variations in gas environments were examined by ETEM by Gai et al. (78,97). In studies of copper catalysts on alumina, which are of interest for the water gas shift reaction, bulk diffusion of metal particles through the support in oxygen atmospheres was shown (78). The discovery of this new catalyst diffusion process required a radical revision of the understanding of regeneration processes in catalysis. 

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