Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (05): 542-547.doi: 10.3866/PKU.WHXB20060506

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The π-complexation Mechanisms of Cu(I), Ag(I)/Zeolites for Desulfurization

ZHOU Dan-Hong;WANG Yu-Qing;HE Ning;YANG Gang   

  1. 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
  • Received:2005-09-22 Revised:2005-11-07 Published:2006-04-28
  • Contact: ZHOU, Dan-Hong E-mail:dhzhou@dicp.ac.cn

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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 words: DFT, π-complexation adsorption, NBO, Metal ionic exchanging zeolites, Desulfurization of fuel