摘要
By using OCMOSiH\-3(M=Ru, Rh, Pd) as models to imitate the chemisorption of CO on the silica\|supported catalysts, the geometries and frequencies have been performed for the complexes by Gaussian programs, at the B3LYP/LANL1DZ level. An influence of the C\_O bond has been studied and the support effects of silica are obtained. The support effects of silica make the CO frequency an upward shift, which means that the weakened degree of C\_O decreases and the bond strength of C\_O increases naturally compared to those of the non\|silica\|supported catalysts. So the products on the silica\|supported catalysts shift to the oxygenates.
By using OCMOSiH\-3(M=Ru, Rh, Pd) as models to imitate the chemisorption of CO on the silica\|supported catalysts, the geometries and frequencies have been performed for the complexes by Gaussian programs, at the B3LYP/LANL1DZ level. An influence of the C\_O bond has been studied and the support effects of silica are obtained. The support effects of silica make the CO frequency an upward shift, which means that the weakened degree of C\_O decreases and the bond strength of C\_O increases naturally compared to those of the non\|silica\|supported catalysts. So the products on the silica\|supported catalysts shift to the oxygenates.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第12期2094-2096,共3页
Chemical Journal of Chinese Universities
基金
吉林大学理论化学计算国家重点实验室
辽宁省教育委员会基金 (批准号 :990 32 10 76 )资助
