Adsorption Properties of Organosulfur Compounds on Zeolite Clusters: A Density Functional Theory Calculation Study

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• 作者：Doohwan Lee ; Jongseob Kim ; Hyun Chul Lee ; Kang Hee Lee ; Eun Duck Park ; Hee Chul Woo
• 刊名：Journal of Physical Chemistry C
• 出版年：2008
• 出版时间：December 4, 2008
• 年：2008
• 卷：112
• 期：48
• 页码：18955-18962
• 全文大小：294K
• 年卷期：v.112,no.48(December 4, 2008)
• ISSN：1932-7455

文摘

The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C₄H₈S, THT), dimethyl sulfide (C₂H₆S, DMS), tert-butylmercaptan (C₄H₁₀S, TBM), hydrogen sulfide (H₂S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)₃SiOAl(OH)₃, X = H⁺, Na⁺ and Ag⁺] were obtained and compared with those of H₂O, CO₂, and C₁−C₃ light hydrocarbons. Compared to the H⁺ and Na⁺ cations, the Ag⁺ cation induces much stronger binding of THT, DMS, TBM, and H₂S over H₂O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H₂S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.