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

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2023-08-29 DOI:10.3233/mgc-230002

M. Sheikhi, M. Khaleghian, S. Shahab, H. Yahyaei, M. Ahmadianarog

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引用次数: 0

摘要

采用M062X/6-311 + G*理论水平的DFT方法，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。紫外/可见吸收分析预测了DBT在BNNS上吸附过程中发生的变化。基于FMO分析，DBT与BNNS相互作用后，BNNS的能隙(Eg)值减小。DBT@BNNS配合物的负值ΔN(-0.0048)证实了DBT向BNNS的电荷转移，这与NBO分析的结果不一致。QTAIM分析显示BNNS与DBT之间存在静电相互作用。根据NICS计算结果，DBT与BNNS相互作用后，DBT的A、B、C三个环在纳米片磁场存在下都变得更加芳香和稳定。我们希望我们的发现可以用于建模和设计合适的吸附脱硫工艺。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Theoretical investigation of the adsorption behavior of dibenzothiophene molecule on the surface of the pristine boron nitride nanosheet

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.

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来源期刊

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.