Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study
This groundbreaking research delves into the intricate molecular interactions between MXene and trihalomethanes (THs) through a comprehensive theoretical study employing density-functional theory (DFT). Trihalomethanes are common carcinogenic chlorination byproducts found in water sanitation systems...
| Main Authors: | , , , , , |
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| Format: | Article |
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Multidisciplinary Digital Publishing Institute
2024
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| Online Access: | https://hdl.handle.net/1721.1/153663 |
| _version_ | 1824458400857063424 |
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| author | Gomaa, Islam Hosny, Nasser Mohammed Elhaes, Hanan Ezzat, Hend A. Elmahgary, Maryam G. Ibrahim, Medhat A. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Gomaa, Islam Hosny, Nasser Mohammed Elhaes, Hanan Ezzat, Hend A. Elmahgary, Maryam G. Ibrahim, Medhat A. |
| author_sort | Gomaa, Islam |
| collection | MIT |
| description | This groundbreaking research delves into the intricate molecular interactions between MXene and trihalomethanes (THs) through a comprehensive theoretical study employing density-functional theory (DFT). Trihalomethanes are common carcinogenic chlorination byproducts found in water sanitation systems. This study focuses on a pristine MXene [M<sub>n+1</sub>·X<sub>n</sub>] monolayer and its various terminal [T<sub>x</sub>] functional groups [M<sub>n+1</sub>·X<sub>n</sub>T<sub>x</sub>], strategically placed on the surface for enhanced performance. Our investigation involves a detailed analysis of the adsorption energies of THs on different MXene types, with the MXene-Cl layer emerging as the most compatible variant. This specific MXene-Cl layer exhibits remarkable properties, including a total dipole moment (TDM) of 12.443 Debye and a bandgap of 0.570 eV, achieved through meticulous geometry optimization and computational techniques. Notably, THs such as trichloromethane (CHCl<sub>3</sub>), bromide-chloromethane (CHBrCl<sub>2</sub>), and dibromochloromethane (CHBr<sub>2</sub>Cl) demonstrate the highest TDM values, indicating substantial changes in electronic and optical parameters, with TDM values of 16.363, 15.998, and 16.017 Debye, respectively. These findings highlight the potential of the MXene-Cl layer as an effective adsorbent and detector for CHF<sub>3</sub>, CHClF<sub>2</sub>, CHCl<sub>3</sub>, CHBrCl<sub>2</sub>, and CHBr<sub>2</sub>Cl. Additionally, we observe a proportional increase in the TDM and bandgap energy, indicative of conductivity, for various termination atom combinations, such as Mxene-O-OH, Mxene-O-F, Mxene-O-Cl, Mxene-OH-F, Mxene-F-Cl, and Mxene-OH-Cl, with bandgap energies measured at 0.734, 0.940, 1.120, 0.835, and 0.927 eV, respectively. Utilizing DFT, we elucidate the adsorption energies of THs on different MXene surfaces. Our results conclusively demonstrate the significant influence of the termination atom nature and quantity on MXene’s primitive TDM value. This research contributes to our understanding of MXene–THs interactions, offering promising avenues for the development of efficient adsorbents and detectors for THs. Ultimately, these advancements hold the potential to revolutionize water sanitation practices and enhance environmental safety. |
| first_indexed | 2024-09-23T16:04:36Z |
| format | Article |
| id | mit-1721.1/153663 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2025-02-19T04:25:18Z |
| publishDate | 2024 |
| publisher | Multidisciplinary Digital Publishing Institute |
| record_format | dspace |
| spelling | mit-1721.1/1536632024-11-20T20:32:55Z Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study Gomaa, Islam Hosny, Nasser Mohammed Elhaes, Hanan Ezzat, Hend A. Elmahgary, Maryam G. Ibrahim, Medhat A. Massachusetts Institute of Technology. Department of Chemical Engineering General Materials Science General Chemical Engineering This groundbreaking research delves into the intricate molecular interactions between MXene and trihalomethanes (THs) through a comprehensive theoretical study employing density-functional theory (DFT). Trihalomethanes are common carcinogenic chlorination byproducts found in water sanitation systems. This study focuses on a pristine MXene [M<sub>n+1</sub>·X<sub>n</sub>] monolayer and its various terminal [T<sub>x</sub>] functional groups [M<sub>n+1</sub>·X<sub>n</sub>T<sub>x</sub>], strategically placed on the surface for enhanced performance. Our investigation involves a detailed analysis of the adsorption energies of THs on different MXene types, with the MXene-Cl layer emerging as the most compatible variant. This specific MXene-Cl layer exhibits remarkable properties, including a total dipole moment (TDM) of 12.443 Debye and a bandgap of 0.570 eV, achieved through meticulous geometry optimization and computational techniques. Notably, THs such as trichloromethane (CHCl<sub>3</sub>), bromide-chloromethane (CHBrCl<sub>2</sub>), and dibromochloromethane (CHBr<sub>2</sub>Cl) demonstrate the highest TDM values, indicating substantial changes in electronic and optical parameters, with TDM values of 16.363, 15.998, and 16.017 Debye, respectively. These findings highlight the potential of the MXene-Cl layer as an effective adsorbent and detector for CHF<sub>3</sub>, CHClF<sub>2</sub>, CHCl<sub>3</sub>, CHBrCl<sub>2</sub>, and CHBr<sub>2</sub>Cl. Additionally, we observe a proportional increase in the TDM and bandgap energy, indicative of conductivity, for various termination atom combinations, such as Mxene-O-OH, Mxene-O-F, Mxene-O-Cl, Mxene-OH-F, Mxene-F-Cl, and Mxene-OH-Cl, with bandgap energies measured at 0.734, 0.940, 1.120, 0.835, and 0.927 eV, respectively. Utilizing DFT, we elucidate the adsorption energies of THs on different MXene surfaces. Our results conclusively demonstrate the significant influence of the termination atom nature and quantity on MXene’s primitive TDM value. This research contributes to our understanding of MXene–THs interactions, offering promising avenues for the development of efficient adsorbents and detectors for THs. Ultimately, these advancements hold the potential to revolutionize water sanitation practices and enhance environmental safety. 2024-03-12T19:36:26Z 2024-03-12T19:36:26Z 2024-02-29 2024-03-12T16:38:27Z Article http://purl.org/eprint/type/JournalArticle 2079-4991 https://hdl.handle.net/1721.1/153663 Nanomaterials 14 (5): 454 (2024) PUBLISHER_CC 10.3390/nano14050454 Nanomaterials Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/ application/pdf Multidisciplinary Digital Publishing Institute Multidisciplinary Digital Publishing Institute |
| spellingShingle | General Materials Science General Chemical Engineering Gomaa, Islam Hosny, Nasser Mohammed Elhaes, Hanan Ezzat, Hend A. Elmahgary, Maryam G. Ibrahim, Medhat A. Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title | Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title_full | Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title_fullStr | Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title_full_unstemmed | Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title_short | Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study |
| title_sort | two dimensional mxene as a promising adsorbent for trihalomethanes removal a density functional theory study |
| topic | General Materials Science General Chemical Engineering |
| url | https://hdl.handle.net/1721.1/153663 |
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