高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (12): 2094.

• 研究论文 • 上一篇    下一篇

负载型金属催化剂Ru,Rh和Pd体系对CO化学吸附的理论研究(Ⅱ)

刘永东, 孙仁安, 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:2001-12-24 发布日期:2001-12-24
  • 通讯作者: 孙仁安(1942年出生),男,教授,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)资助

Theoretical Studies of the Chemisorption of CO on Supported-metal Catalysts of Ru, Rh, Pd(Ⅱ)

LIU YongDong, SUN RenAn, WANG ChangSheng   

  1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China
  • Received:2000-03-28 Online:2001-12-24 Published:2001-12-24

PDF (PC)

被引次数

5

关键词: CO化学吸附, 担体效应, DFT计算

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

中图分类号: 

TrendMD: