Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study
The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context of glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424000549 |
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| author | Abdullahi Ola Rajee Ismail Oluwaseun Amodu Moshood Kehinde Abdlateef Miracle Nmesoma Ogbogu Rabiah Haroon Ibrahim Kareemat Temilade Adesope Innocent Benjamin Hitler Louis |
| author_facet | Abdullahi Ola Rajee Ismail Oluwaseun Amodu Moshood Kehinde Abdlateef Miracle Nmesoma Ogbogu Rabiah Haroon Ibrahim Kareemat Temilade Adesope Innocent Benjamin Hitler Louis |
| author_sort | Abdullahi Ola Rajee |
| collection | DOAJ |
| description | The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context of glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically designed to showcase the effectiveness of functionalized COFs in adsorbing glyphosate utilizing density functional theory (DFT) at the M06-2X/Gen/6-311G(d)/LanL2DZ method. The non-covalent nature of interactions seen in the systems was through a visual study, such as QTAIM and NCI analyses. In this study, the adsorption phenomena results in chemisorption, with the GCS@COF–NH2 (CN1) complex possessing the highest negative adsorption energy of –1.313 eV. Also, relatively higher adsorption energy values were observed in GCS@COF–CF3 (CC1) (–1.305 eV), GCS@COF–COOH (CC2) (–1.239 eV), and GCS@COF–NO2 (CN2) (–1.147 eV) complexes. The functionalized surfaces are stabilized due to the increment in Eg values upon adsorption, with CN2 and CN1 complexes possessing the least energy gap values, indicating relatively lower stability and higher electrical conductivity, electron distribution, and sensitivity. Hence, the COF–NH2 surface has the potential to be used as an adsorbent material for glyphosate pollutants, then followed by the COF–NO2 surface. |
| first_indexed | 2024-03-08T04:06:32Z |
| format | Article |
| id | doaj.art-581211c52c324a02bc870c5950c5b650 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-08T04:06:32Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-581211c52c324a02bc870c5950c5b6502024-02-09T04:49:25ZengElsevierChemical Physics Impact2667-02242024-06-018100510Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational studyAbdullahi Ola Rajee0Ismail Oluwaseun Amodu1Moshood Kehinde Abdlateef2Miracle Nmesoma Ogbogu3Rabiah Haroon Ibrahim4Kareemat Temilade Adesope5Innocent Benjamin6Hitler Louis7Department of Chemistry, Faculty of Physical Sciences, University of Ilorin, Ilorin, Nigeria; Corresponding authors.Computational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaDepartment of Process Engineering, Faculty of Engineering, University of Campinas, Campinas, BrazilComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaDepartment of Chemistry, Faculty of Physical Sciences, University of Ilorin, Ilorin, NigeriaDepartment of Chemistry, Faculty of Physical Sciences, University of Ilorin, Ilorin, NigeriaDepartment of Research Analytics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, IndiaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Corresponding authors.The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context of glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically designed to showcase the effectiveness of functionalized COFs in adsorbing glyphosate utilizing density functional theory (DFT) at the M06-2X/Gen/6-311G(d)/LanL2DZ method. The non-covalent nature of interactions seen in the systems was through a visual study, such as QTAIM and NCI analyses. In this study, the adsorption phenomena results in chemisorption, with the GCS@COF–NH2 (CN1) complex possessing the highest negative adsorption energy of –1.313 eV. Also, relatively higher adsorption energy values were observed in GCS@COF–CF3 (CC1) (–1.305 eV), GCS@COF–COOH (CC2) (–1.239 eV), and GCS@COF–NO2 (CN2) (–1.147 eV) complexes. The functionalized surfaces are stabilized due to the increment in Eg values upon adsorption, with CN2 and CN1 complexes possessing the least energy gap values, indicating relatively lower stability and higher electrical conductivity, electron distribution, and sensitivity. Hence, the COF–NH2 surface has the potential to be used as an adsorbent material for glyphosate pollutants, then followed by the COF–NO2 surface.http://www.sciencedirect.com/science/article/pii/S2667022424000549GlyphosateFunctionalizedCovalent organic frameworkAdsorptionDFT |
| spellingShingle | Abdullahi Ola Rajee Ismail Oluwaseun Amodu Moshood Kehinde Abdlateef Miracle Nmesoma Ogbogu Rabiah Haroon Ibrahim Kareemat Temilade Adesope Innocent Benjamin Hitler Louis Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study Chemical Physics Impact Glyphosate Functionalized Covalent organic framework Adsorption DFT |
| title | Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study |
| title_full | Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study |
| title_fullStr | Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study |
| title_full_unstemmed | Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study |
| title_short | Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study |
| title_sort | chemically effect of small molecules x cf3 cooh nh2 no2 functionalized covalent organic framework x cof as sensors for glyphosate a computational study |
| topic | Glyphosate Functionalized Covalent organic framework Adsorption DFT |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424000549 |
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