Adsorption structures of heterocyclic sulfur compounds on Cu(I)Y zeolite: a first principle study
The adsorption configurations of benzothiophene (BT), dibenzothiophene (DBT) molecules and their derivatives, 4-methylbenzothiophene (4-MBT) and 4,6-dimethyl dibenzothiophene (4,6-DMDBT), on a Cu(I)Y zeolite were studied by using a density functional theory (DFT) method. The 2 adsorption mode through the C=C bond of the thiophenic ring on the zeolite has been found to be energetically preferred for the BTs, abundant in gasoline, while for the DBTs, mainly available in diesel fuel, the 1S adsorption mode is the most preferential one, implying that the competitive adsorption of aromatics over S-compounds is stronger in gasoline than that in diesel fuels. These results can be ascribed to the difference in the aromaticity and the molecular features of the heterocyclic sulfur compounds.
Dan Liu Lijuan Song Jianzhou Gui Shi Liu Zhaolin Sun
College of Chemistry & Chemical Engineering, China University of Petroleum (East China),Dongying, 25 Liaoning Key Laboratory of Petrochemical Engineering, Liaoning University of Petroleum & Chemical Te College of Chemistry & Chemical Engineering, China University of Petroleum (East China),Dongying, 25
国际会议
北京
英文
2007-08-12（万方平台首次上网日期，不代表论文的发表时间）