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Acta Physico-Chimica Sinica  2006, Vol. 22 Issue (05): 542-547    DOI: 10.3866/PKU.WHXB20060506
Article     
The π-complexation Mechanisms of Cu(I), Ag(I)/Zeolites for Desulfurization
ZHOU Dan-Hong;WANG Yu-Qing;HE Ning;YANG Gang
1Institute of Chemistry for Functionalized Materials, College of Chemistry and Chemical Engineering,Liaoning Normal University, Dalian 116029, P. R. China; 2State Key Laboratory of Catalysis,Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China
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Abstract  Density functional theory has been employed to investigate the π-complexation adsorption of aromatic sulfur compounds such as thiophene (TP), benzothiophene (BT), dibenzothiophene (DBT), and 4, 6-dimethyldibenzothiophene (4, 6-DMDBT) by ion exchanging faujasite type zeolites with Cu+ and Ag+ cations. The calculations were based on the cluster models of 16T (H22Si15AlO22), and performed with BLYP function and DNP basis set. The effective core potential basis set was used for transition metal atoms. The calculated interaction energies indicated that the adsorption ability of the ion exchangingYzeolites for thiophenic compounds followed the order: Cu(I)-Y >Ag(I)-Y. Their adsorption ability for thiophenic compounds is higher than that for benzene. The calculated adsorption energy of the thiophenic compounds increased as 4, 6-DMDBT

Key wordsDFT      π-complexation adsorption      NBO      Metal ionic exchanging zeolites      Desulfurization of fuel     
Received: 22 September 2005      Published: 28 April 2006
Corresponding Authors: ZHOU, Dan-Hong     E-mail: dhzhou@dicp.ac.cn
Cite this article:

ZHOU Dan-Hong;WANG Yu-Qing;HE Ning;YANG Gang. The π-complexation Mechanisms of Cu(I), Ag(I)/Zeolites for Desulfurization. Acta Physico-Chimica Sinica, 2006, 22(05): 542-547.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20060506     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2006/V22/I05/542

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