Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (8): 1391.
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SUN Ren-An, LIU Yong-Dong, WANG Chang-Sheng
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Abstract: Using the M4(M=Ru, Rh, Pd) clusters as models, chemisorption of COat the top and bridge sites has been performed by Gaussian programs, at the DFT/LANL1DZlevel. Metal-CObonding and the influence of CObond after chemisorption COhave been studied, and the effects on the products of COhydrogenation have been inferred. The calculations have shown that all the CObonds are wakened after adsorption. Ru catalyst weakens C-Obond the most largely, Pd weakens C-Obond the least, and Rh lies between them. So it could be concluded that the products of COhydrogenation have a trend to the hydrocarbons over the Ru catalyst, and the products are inclined to oxygenate over Pd, while there isn't obvious trend to the hydrocarbons and oxygenate on Rh.
Key words: Chemisorption of CO, Metal catalysts, DFT-calculation
CLC Number:
O641.12
TrendMD:
SUN Ren-An, LIU Yong-Dong, WANG Chang-Sheng . Density Functional Studies of the Chemisorption of CO on Transition Metal Catalysts of Ru, Rh, Pd(Ⅰ)[J]. Chem. J. Chinese Universities, 2001, 22(8): 1391.
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http://www.cjcu.jlu.edu.cn/EN/Y2001/V22/I8/1391
