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Citation: Sun Yue-Ming, Yang Ping, Cao Ai-Nian, Zhang Yuan. Theoretical Study of the Adsorption of NO,CO and O₂ on Cu⁺ Zeolite[J]. Acta Physico-Chimica Sinica, ;2001, 17(08): 761-764. doi: 10.3866/PKU.WHXB20010820 shu

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

1.
Department of Chemistry and Chemcal Engineering ,Southeast University,Nanjing 210096

Received Date: 29 December 2000
Available Online: 15 August 2001

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.
- NOx;CO;Select catalysis reduction(SCR);Adsorption;Hartree-Fock
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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