Eze A. Adindu , Abel I. Ushie , Bassey O. Ekpong , Daniel G. Malu , Daniel C. Agurokpon , Faith O. Akor
{"title":"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","authors":"Eze A. Adindu , Abel I. Ushie , Bassey O. Ekpong , Daniel G. Malu , Daniel C. Agurokpon , Faith O. Akor","doi":"10.1016/j.mseb.2024.117762","DOIUrl":null,"url":null,"abstract":"<div><div>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<sup>-15</sup>, 2.50 × 10<sup>-15</sup>, and 3.21 × 10<sup>-15</sup>. 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.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117762"},"PeriodicalIF":3.9000,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"Eze A. Adindu , Abel I. Ushie , Bassey O. Ekpong , Daniel G. Malu , Daniel C. Agurokpon , Faith O. Akor\",\"doi\":\"10.1016/j.mseb.2024.117762\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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<sup>-15</sup>, 2.50 × 10<sup>-15</sup>, and 3.21 × 10<sup>-15</sup>. 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.</div></div>\",\"PeriodicalId\":18233,\"journal\":{\"name\":\"Materials Science and Engineering B-advanced Functional Solid-state Materials\",\"volume\":\"310 \",\"pages\":\"Article 117762\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2024-10-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Science and Engineering B-advanced Functional Solid-state Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921510724005919\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science and Engineering B-advanced Functional Solid-state Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921510724005919","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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
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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
