An evolutionary approach in the combinatorial selection and optimization of catalytic materials

A methodical basis of the evolutionary method for selection and optimization of heterogeneous catalytic materials was developed. For validation, the oxidative dehydrogenation of propane was used as a model reaction. Various oxides (V2O5, MoO3, MnO2, Fe2O3, GaO, MgO, B2O3, La2O3) were chosen as primary components for the generation of catalytic materials. The first generation consisting of 56 catalytic materials was created by combination of the primary components in a stochastic manner. The materials of each preceding generation were selected based on the catalytic results obtained and subjected to an evolutionary procedure applying mutation and crossover operators to create further generations of catalytic materials of different qualitative and quantitative compositions. For illustration, four generations were created with a total number of tested catalytic materials of 224. As a result of the preliminary optimization procedure an increase in the propene yield was achieved with increasing number of generations; the results can be certainly improved by screening further generations of catalytic materials. Under standard conditions used for testing (T = 500 degrees C, C3H8/O-2=3, p(C3H8)=30 Pa), the highest C3H6 yield amounted to 9.0% (S=57.4%) in the 3rd generation on V(0.22)Mg(0.47)Mo(0.11)Ga(0.20)Ox. (C) 2000 Elsevier Science B.V. All rights reserved.