METHOD OF FORMULATING CATALYST COMPOSITION Russian patent published in 2009 - IPC B01J37/00 

FIELD: chemistry.

SUBSTANCE: present invention pertains to formulation of a catalyst composition with given properties and having an effect on selective chemical change mechanisms. The method involves thermodynamic analysis of the main stages of the process, so as to establish the temperature range in which the chemical reaction takes place, spectral analysis of original substances, products and catalysts, so as to establish frequency of oscillation of bonds that will be broken in the original substances and those formed in the products, and resonance frequencies of oscillation of catalysts, as well as carrying out chemical reaction in the presence of a catalyst. After thermodynamic analysis, quantum-chemical calculations of the activation energy of each stage are made, from the maximum value of which the rate-limiting step of chemical change is determined. After spectral analysis of original substances and products, further quantum-chemical calculations of bond length in original substances and products of the rate-limiting step are made, so as to determine the amplitude of oscillation of bonds to be broken in the original substances and those formed in the products. Selective chemical reaction is carried out in the presence of a catalyst system, consisting of two catalysts, one of which is chosen under the condition that, its resonance frequency coincides with the frequency at which bonds break, when the amplitude of oscillation exceeds the length of these bonds. The other catalyst is chosen from the condition that, its resonance frequency coincides with the frequency at which bonds form, when the amplitude of oscillation is either less or equal to the length of these bonds in the products.

EFFECT: increased accuracy of determining and formulating chemical composition of a catalyst.

2 ex, 9 tbl