| 摘要 |
<P>PROBLEM TO BE SOLVED: To estimate the optimum catalyst structure of an HC cleaning catalyst with a high precision by precisely calculating the energy of a catalyst system including reactive molecules on the basis of quantum-mechanical calculation. <P>SOLUTION: A means for determining a model catalyst including a main catalyst element B and at least one of another element A is used to calculate not only the most stable structure of the model catalyst and the inner energy E(AB) thereof but also the inner energy E(CH<SB>3</SB>) of a CH<SB>3</SB>free group to determine the adsorption structure of the CH<SB>3</SB>free group and the model catalyst. A means including this determination means for the adsorption structure and a means for calculating the most stable structure of the adsorption structure and the inner energy thereof is used to calculate the inner energy E(AB-CH<SB>3</SB>) of the whole system, wherein the CH<SB>3</SB>free group is adsorbed by the model catalyst, to calculate the adsorption energy Ea(CH<SB>3</SB>) of CH<SB>3</SB>as Ea(CH<SB>3</SB>)= E(AB-CH<SB>3</SB>)-E(AB)-E(CH<SB>3</SB>). The Ea(CH<SB>3</SB>) adsorption energies of various model catalysts are compared mutually to design the catalyst for cleaning a CH<SB>4</SB>or CH<SB>3</SB>group-containing hydrocarbon. <P>COPYRIGHT: (C)2003,JPO |
