摘要
The disproportionation to produce （CH3）2SiC12 can convert CH3SiC13 and（CH3）3SiCI wastes into treasure. In this paper, B3LYP/6-311＋＋G （3dr, 2pd） basis set was used tocalculate the mechanism of disproportionation, reaction catalyzed by 7T cluster HZSM-5 withsmall aperture and 24T cluster HZSM-5 with large aperture. The results showed that the activationenergies for the rate-determining step of the reaction catalyzed by 7T and 24T HZSM-5 were362.06 and 220.05 kJ/mol, respectively. In combination with the structural analysis, activationenergy analysis and LOL analysis were carried out for 7 T and 24 T HZSM-5. The obtained resultsshow that the 24T HZSM-5 with large aperture is good for disproportionation reaction compared to7T HZSM-5 with small aperture.
The disproportionation to produce （CH3）2SiC12 can convert CH3SiC13 and（CH3）3SiCI wastes into treasure. In this paper, B3LYP/6-311＋＋G （3dr, 2pd） basis set was used tocalculate the mechanism of disproportionation, reaction catalyzed by 7T cluster HZSM-5 withsmall aperture and 24T cluster HZSM-5 with large aperture. The results showed that the activationenergies for the rate-determining step of the reaction catalyzed by 7T and 24T HZSM-5 were362.06 and 220.05 kJ/mol, respectively. In combination with the structural analysis, activationenergy analysis and LOL analysis were carried out for 7 T and 24 T HZSM-5. The obtained resultsshow that the 24T HZSM-5 with large aperture is good for disproportionation reaction compared to7T HZSM-5 with small aperture.
基金
financially supported by the National Natural Science Foundation of China(21563011)
