高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (8): 1391.

• 研究简报 • 上一篇    下一篇

CO吸附于过渡金属Ru,Rh,Pd体系的DFT理论研究(Ⅰ)

孙仁安, 刘永东, 王长生   

  1. 辽宁师范大学化学系, 大连 116029
  • 收稿日期:2000-03-28 出版日期:2001-08-24 发布日期:2001-08-24
  • 通讯作者: 刘永东(1975年出生),女,现为北京理工大学化工与材料学院博士研究生,从事理论化学与催化化学研究.
  • 基金资助:

    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:990321076)

Density Functional Studies of the Chemisorption of CO on Transition Metal Catalysts of Ru, Rh, Pd(Ⅰ)

SUN Ren-An, LIU Yong-Dong, WANG Chang-Sheng   

  1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China
  • Received:2000-03-28 Online:2001-08-24 Published:2001-08-24

PDF (PC)

被引次数

11

关键词: CO化学吸附, 金属催化剂, DFT计算

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

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