The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process.

中文翻译：

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二苯并噻吩分子在原始氮化硼纳米片表面吸附行为的理论研究

采用 DFT 方法通过 M062X/6-311 + G* 理论水平在水溶剂中讨论了二苯并噻吩 (DBT) 分子在氮化硼纳米片 (BNNS) 上的吸附。热化学参数结果表明DBT与BNNS的相互作用是一个自发的放热过程。进行紫外/可见光吸收分析以预测 DBT 在 BNNS 上吸附过程中发生的变化。根据FMO分析，DBT与BNNS相互作用后BNNS的能隙（Eg）值减小。DBT@BNNS复合物的负ΔN值（-0.0048）证实了电荷从DBT转移到BNNS，这与NBO分析的结果不一致。QTAIM 分析显示了 BNNS 和 DBT 之间的静电相互作用。根据NICS计算结果，DBT与BNNS相互作用后，DBT的所有三个环A、B和C在纳米片磁场存在下都变得更加芳香且稳定。我们希望我们的研究结果可以用于建模和设计适合吸附脱硫过程的吸附剂。