A theoretical study of thiophenic compounds adsorption on cation-exchanged Y zeolites

► The adsorption desulfurization mechanisms of fuel oils over Cu(I)Y, Ni(II)Y, and Ce(III)Y zeolites have been investigated by a DFT method. ► The η1S and η5 adsorption modes of adsorbate interacted with the cation-exchanged zeolites have been discussed for three different thiophenic compounds. ► The key role of the exchanged metal cations (Cu+, Ni2+, Ce3+) on the adsorption behavior was shown. ► The Cu(I)Y zeolite as a sorbent presents the highest adsorption capability compared with the Ni(II)Y and Ce(III)Y zeolites.