Design of discovery libraries for solids based on QSAR models
Résumé
A method is described which is used to construct a descriptor vector of solid catalysts in the oxidn. of propene. Different methods are described which allow one to construct a correlation between characteristics of the catalysts and their performance in propene oxidn. Successful descriptor vectors are generated which predict catalytic performance substantially better than statistically expected. These descriptor vectors do not contain explicit information on the elemental compn. of the catalysts any more, but only parameters that are either derived from the elemental compn., such as the enthalpy of oxide formation, or are related to the synthetic method. The general concept can probably be extended to the development of descriptors for solids to be used in other applications as well.