To calculate the energy of a catalyst system including reaction molecules by on quantum mechanics and to predict an optimum catalyst structure with high accuracy.
This method of designing the catalyst structure consists in calculating the adsorption energy in the respective adsorption structures of the reaction molecules by using a means for determining a model catalyst including a main catalyst element and at least one kind of another elements, a means of calculating the stablest structure of this model catalyst and the internal energy of this stablest structure, a means of calculating the internal energy of the reaction molecule in order to study the reaction of the model therewith a means for determining the respective adsorption structures which can occur in the model catalyst and the reaction molecules and a means for calculating the stablest structure of the respective adsorption structures and the internal energy of the stablest structure and comparing the respective values of the calculated adsorption energy to predict the most suitable catalyst structure.
MIYAMOTO AKIRA
KUBO MOMOJI
TAKAMI SEIICHI
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