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

A methodical basis of the evolutionary method for selection and optimizatio n of heterogeneous catalytic materials was developed. For validation, the o xidative dehydrogenation of propane was used as a model reaction. Various o xides (V2O5, MoO3, MnO2, Fe2O3, GaO, MgO, B2O3, La2O3) were chosen as prima ry components for the generation of catalytic materials. The first generati on consisting of 56 catalytic materials was created by combination of the p rimary components in a stochastic manner. The materials of each preceding g eneration were selected based on the catalytic results obtained and subject ed to an evolutionary procedure applying mutation and crossover operators t o create further generations of catalytic materials of different qualitativ e and quantitative compositions. For illustration, four generations were cr eated 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 cer tainly improved by screening further generations of catalytic materials. Un der 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.