A density functional theory (DFT) method has been applied to study the adsorption of thiophenic compounds such as thiophene (TP), benzothiophene (BT), dibenzothiophene (DBT) on cation-exchanged Cu(I) Y, Ni(II) Y, Ce(III) Y zeolites. All of calculations were carried out by the generalized gradient approximation (GGA) with the BLYP exchange-correlation functional and DNP basis set. The calculated results indicate that the stable adsorption configuration of TP molecule adsorbed on the Cu(I) Y is the eta 5 adsorption mode, whereas for BT and DBT, the eta 1S adsorption mode was found for the both molecules. Only the eta 1S adsorption mode can be obtained for the three thiophenic compounds adsorbed on the Ni(II) Y. The eta 5 adsorption mode can be ascribed to the adsorption of thiophene molecules on the Ce(III) Y, but the competition of different adsorption modes could possibly occur during the adsorption process of BT and DBT on the Ce(III) Y. Moreover, the selectivity of TP adsorbed on the adsorbents is in the order of Cu(I) Y > Ce(III) Y > Ni(II) Y, while for BT and DBT, the order is Cu(I) Y > Ni(II) Y > Ce(III) Y. (C) 2011 Published by Elsevier B.V.