In the context of deep desulfurization of transport fuels, the present work aimed at identifying a suitable material for the selective removal of thiophene from fuels. Dispersion corrected density functional theory (DFT) calculations have been carried out in order to investigate the adsorption of benzene and thiophene in various faujasite zeolite formulations including DAY, HY, LiY, NaY, KY, CsY, Cu(I)Y, Cu(II)Y, Ag(I)Y, Zn(II)Y, and FAU containing Lewis acid sites (LAS) (defect or extra-framework). Bearing-LAS FAU, Cu(I)Y, Cu(II)Y, Zn(II)Y, CsY, and HY showed a higher affinity towards thiophene adsorption. In particular, thiophene is more adsorbed on defect LAS than benzene by 17.7 kJ/mol, suggesting that this zeolite could be chosen as a suitable candidate for the optimal selective adsorption of thiophene in the presence of benzene. In terms of regenerability, all formulations can be safely used (except the one containing extra-framework Lewis acid sites) as they can limit the activation of the C-S bond of thiophene. Considering both adsorption selectivity and sorbent regenerability criteria, faujasites containing defect Lewis acid sites could be chosen as a good compromise to perform a selective adsorption of thiophene in presence of benzene.

在运输燃料的深度脱硫的背景下，本工作旨在确定用于从燃料中选择性除去噻吩的合适材料。为了研究苯和噻吩在各种八面沸石配方中的吸附，已进行了色散校正密度泛函理论（DFT）计算，包括DAY，HY，LiY，NaY，KY，CsY，Cu（I）Y，Cu（II） Y，Ag（I）Y，Zn（II）Y和FAU包含路易斯酸位点（LAS）（缺陷或额外的构架）。轴承-LAS FAU，Cu（I）Y，Cu（II）Y，Zn（II）Y，CsY和HY对噻吩吸附具有更高的亲和力。特别是，噻吩比苯更易吸附到缺陷LAS上，比苯吸附17.7 kJ / mol，这表明该沸石可被选为在苯存在下最优选择性吸附噻吩的合适候选物。就可再生性而言，所有制剂都可以安全使用（除了含有骨架外的路易斯酸位点的制剂除外），因为它们会限制噻吩的CS键的活化。考虑到吸附选择性和吸附剂的可再生性标准，可以选择含有缺陷路易斯酸位的八面沸石作为在苯存在下进行噻吩选择性吸附的良好折衷方案。