物理化学学报 >> 2001, Vol. 17 >> Issue (08): 761-764.doi: 10.3866/PKU.WHXB20010820

研究简报 上一篇    下一篇

NO、CO和O2在铜离子分子筛上吸附的理论研究

孙岳明;杨萍;曹爱年;张远   

  1. 东南大学化学化工系 南京 210096
  • 收稿日期:2000-12-29 修回日期:2001-04-05 发布日期:2001-08-15
  • 通讯作者: 孙岳明 E-mail:sun@seu.edu.cn

Theoretical Study of the Adsorption of NO,CO and O2 on Cu+ Zeolite

Sun Yue-Ming;Yang Ping;Cao Ai-Nian;Zhang Yuan   

  1. Department of Chemistry and Chemcal Engineering ,Southeast University,Nanjing 210096
  • Received:2000-12-29 Revised:2001-04-05 Published:2001-08-15
  • Contact: Sun Yue-Ming E-mail:sun@seu.edu.cn

摘要: 以Cu-ZSM-5离子交换分子筛为例,利用Hartree-Fock和DFT理论,对小分子(NO,CO和O2)在CU+上吸附的空间立体模型进行了优化计算,结果表明,Cu+与小分子之间形成直线形吸附最为稳定,也存在其他成一定角度的吸附,但是不稳定,计算了吸附过程的势能曲线和温度对吸附的影响,在500-800K的反应温度下,温度越低吸附越稳定,NO在Cu表面能够形成Cu+(NO)(ON)双分子吸附,最后,比较了价态的变化对金属吸附性能的影响。

关键词: NOx, CO, 选择催化还原(SCR), 吸附 Hartree-Fock

Abstract: Based on Hartree-Fock and DFT theories,steric models of NO,CO and O2 adsorbed on Cu+ in Cu+ zeolite have obtained.The results show that the most stable structures are formed in linear adsorption of small molecules on Cu+ which can make steric hindrance least and energy minimum,while the other structuresof non-linear adsorption can also exist but are much less stable.Potential energy curve and effect of temperature on the adsorption are also computed.At lower temperature the adsorption is more stable in the reaction temperature ranging from 500 to 800 K.Two NO molecules can be stably adsorbed on one Cu+ to form Cu+ (NO)(ON) structure and lead to NO reduction.

Key words: NOx, CO, Select catalysis reduction(SCR), Adsorption, Hartree-Fock