In silico engineering study of selenium (Se) and tellurium (Te) mono-doping and Se-Te co-doping of a covalent organic framework as a sensor for gemfibrozil pharmaceutical pollutants

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Science and Engineering B-advanced Functional Solid-state Materials Pub Date : 2024-10-25 DOI:10.1016/j.mseb.2024.117762

Eze A. Adindu , Abel I. Ushie , Bassey O. Ekpong , Daniel G. Malu , Daniel C. Agurokpon , Faith O. Akor

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Abstract

The inability of the human body to completely metabolize drugs and improper disposal of pharmaceutical products in the environment has resulted in pollution, especially in water bodies, and has been identified as a critical challenge to humans, microbial life, and aquatic ecosystems. This study aims to investigate gemfibrozil pollutant and evaluate the photoinduction potential of selenium (Se)- and tellurium (Te)-engineered covalent organic frameworks (COFs) using the DFT/RPBE1PBE functional with a Gen basis set. Geometric analysis of the nanostructure revealed that upon the adsorption of the gemfibrozil pollutant, the bond lengths between atoms associated with B33-Se102, B9-O3, C16-C25, and B33-Te102 slightly changed as the bond length increased. Significantly, the HOMO-LUMO energy gap decreases after adsorption of the pollutant on the three modified adsorbents; Te-COF, Se-COF, and Se-Te-COF, with values of 4.4314, 4.9960, and 4.4436 eV, respectively. These values decreased to 3.9231 eV, 3.8986 eV, and 1.2368 eV for GBZ-Te-COF, GBZ-Se-COF, and GBZ-Se-Te-COF respectively. The results from adsorption studies showed physisorption, with adsorption energy values > 0 of 14.886 eV, 14.849 eV, and 14.231 eV corresponding to GBZ-Se-COF, GBZ_Te-COF, and GBZ_Se-Te-COF, respectively; however, these surfaces showed very short recovery times corresponding to 2.47 × 10^-15, 2.50 × 10^-15, and 3.21 × 10^-15. However, a photoinduced phenomenon was observed after interactions between gemfibrozil and the engineered covalent organic framework. The strength of the absorbance among the systems decreases in the order of GBZ-Se-COF > GBZ_Te-COF > GBZ_Se-Te-COF > GBZ_Se-Te-COF, with a corresponding first excitation energy of 4.004, 3.737 and 0.654 eV. This analysis revealed that the COF engineered through mono-doping has a greater ability to enhance photoinduction and photolysis.

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硒（Se）和碲（Te）单掺及硒碲共掺共价有机框架作为吉非罗齐药物污染物传感器的硅工程研究

由于人体无法完全代谢药物以及环境中对药品的不当处置，导致了污染，尤其是水体污染，并被认为是对人类、微生物生命和水生生态系统的严峻挑战。本研究旨在利用 DFT/RPBE1PBE 函数和 Gen 基集研究吉非罗齐污染物，并评估硒（Se）和碲（Te）工程共价有机框架（COFs）的光诱导潜力。纳米结构的几何分析表明，吸附吉非罗齐污染物后，随着键长的增加，与 B33-Se102、B9-O3、C16-C25 和 B33-Te102 相关的原子间的键长略有变化。污染物被三种改性吸附剂（Te-COF、Se-COF 和 Se-Te-COF）吸附后，HOMO-LUMO 能隙明显减小，分别为 4.4314、4.9960 和 4.4436 eV。而 GBZ-Te-COF、GBZ-Se-COF 和 GBZ-Se-Te-COF 的这些值则分别下降到 3.9231 eV、3.8986 eV 和 1.2368 eV。吸附研究结果显示了物理吸附现象，GBZ-Se-COF、GBZ_Te-COF 和 GBZ_Se-Te-COF 的吸附能值分别为 14.886 eV、14.849 eV 和 14.231 eV，但这些表面的恢复时间非常短，分别为 2.47 × 10-15 、2.50 × 10-15 和 3.21 × 10-15。然而，在吉非罗齐与工程共价有机框架相互作用后，观察到了光诱导现象。各体系的吸光强度依次为 GBZ-Se-COF > GBZ_Te-COF > GBZ_Se-Te-COF > GBZ_Se-Te-COF，相应的第一激发能分别为 4.004、3.737 和 0.654 eV。分析结果表明，通过单掺杂技术制备的 COF 具有更强的光诱导和光解能力。

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来源期刊

Materials Science and Engineering B-advanced Functional Solid-state Materials 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.