Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (12): 2094.
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LIU YongDong, SUN RenAn, WANG ChangSheng
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Abstract: By using OCMOSiH3(M=Ru, Rh, Pd) as models to imitate the chemisorption of COon the silicasupported catalysts, the geometries and frequencies have been performed for the complexes by Gaussian programs, at the B3LYP/LANL1DZlevel. An influence of the C—Obond has been studied and the support effects of silica are obtained. The support effects of silica make the COfrequency an upward shift, which means that the weakened degree of C—Odecreases and the bond strength of C—Oincreases naturally compared to those of the nonsilicasupported catalysts. So the products on the silicasupported catalysts shift to the oxygenates.
Key words: Chemisorption of CO, Support effect, Density functional theoretical calculation
CLC Number:
O641.12
TrendMD:
LIU YongDong, SUN RenAn, WANG ChangSheng . Theoretical Studies of the Chemisorption of CO on Supported-metal Catalysts of Ru, Rh, Pd(Ⅱ)[J]. Chem. J. Chinese Universities, 2001, 22(12): 2094.
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URL: http://www.cjcu.jlu.edu.cn/EN/
http://www.cjcu.jlu.edu.cn/EN/Y2001/V22/I12/2094
