Halogenation effect on physicochemical properties of Ti3C2 MXenes
Halogenated MXenes have been experimentally demonstrated to be promising two-dimensional materials for a wide range of applicability. However, their physicochemical properties are largely unknown at the atomic level. In this study, we applied density functional theory (DFT) to theoretically investig...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | JPhys Materials |
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| Online Access: | https://doi.org/10.1088/2515-7639/acd8f3 |
| _version_ | 1797813541058641920 |
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| author | Seyedeh Alieh Kazemi Samuel Akinlolu Ogunkunle Oscar Allen William Wen Alan Wee-Chung Liew Shiwei Yin Yun Wang |
| author_facet | Seyedeh Alieh Kazemi Samuel Akinlolu Ogunkunle Oscar Allen William Wen Alan Wee-Chung Liew Shiwei Yin Yun Wang |
| author_sort | Seyedeh Alieh Kazemi |
| collection | DOAJ |
| description | Halogenated MXenes have been experimentally demonstrated to be promising two-dimensional materials for a wide range of applicability. However, their physicochemical properties are largely unknown at the atomic level. In this study, we applied density functional theory (DFT) to theoretically investigate the halogenation effects on the structural, electronic, and mechanical characteristics of Ti _3 C _2 , which is the most studied MXene material. Three atomic configurations with different adsorption sites for four kinds of halogen terminals (fluorine, chlorine, bromine, and iodine) were considered. Our DFT results reveal that the adsorption site of terminals has a considerable impact on the properties of MXene. This can be ascribed to the different coordination environments of the surface Ti atoms, which change d-orbital splitting configurations of surface Ti atoms and the stabilities of systems. According to the density of states, crystal orbital Hamilton population, and charge analyses, all the considered halogenated MXenes are metallic. The electronic and mechanical properties of the halogenated MXenes are strongly dependent on the electronegativity of the halogen terminal group. The Ti–F bond has more ionic characteristics, which causes Ti _3 C _2 F _2 mechanically behave in a more ductile manner. Our DFT results, therefore, suggest that the physicochemical properties of MXenes can be tuned for practical applications by selecting specific halogen terminal groups. |
| first_indexed | 2024-03-13T07:54:15Z |
| format | Article |
| id | doaj.art-9a2999a17c424161890bbb3e4f8fd981 |
| institution | Directory Open Access Journal |
| issn | 2515-7639 |
| language | English |
| last_indexed | 2024-03-13T07:54:15Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | JPhys Materials |
| spelling | doaj.art-9a2999a17c424161890bbb3e4f8fd9812023-06-02T07:52:46ZengIOP PublishingJPhys Materials2515-76392023-01-016303500410.1088/2515-7639/acd8f3Halogenation effect on physicochemical properties of Ti3C2 MXenesSeyedeh Alieh Kazemi0Samuel Akinlolu Ogunkunle1Oscar Allen2William Wen3Alan Wee-Chung Liew4Shiwei Yin5Yun Wang6https://orcid.org/0000-0001-8619-0455Centre for Clean Environment and Energy, School of Environment and science, Griffith University, Gold Coast campus , Southport 4222, AustraliaCentre for Clean Environment and Energy, School of Environment and science, Griffith University, Gold Coast campus , Southport 4222, AustraliaCentre for Clean Environment and Energy, School of Environment and science, Griffith University, Gold Coast campus , Southport 4222, AustraliaCentre for Clean Environment and Energy, School of Environment and science, Griffith University, Gold Coast campus , Southport 4222, AustraliaSchool of Information and Communication Technology, Griffith University , Gold Coast, Queensland 4215, AustraliaKey Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University , Xi’an City 710119, People’s Republic of ChinaCentre for Clean Environment and Energy, School of Environment and science, Griffith University, Gold Coast campus , Southport 4222, AustraliaHalogenated MXenes have been experimentally demonstrated to be promising two-dimensional materials for a wide range of applicability. However, their physicochemical properties are largely unknown at the atomic level. In this study, we applied density functional theory (DFT) to theoretically investigate the halogenation effects on the structural, electronic, and mechanical characteristics of Ti _3 C _2 , which is the most studied MXene material. Three atomic configurations with different adsorption sites for four kinds of halogen terminals (fluorine, chlorine, bromine, and iodine) were considered. Our DFT results reveal that the adsorption site of terminals has a considerable impact on the properties of MXene. This can be ascribed to the different coordination environments of the surface Ti atoms, which change d-orbital splitting configurations of surface Ti atoms and the stabilities of systems. According to the density of states, crystal orbital Hamilton population, and charge analyses, all the considered halogenated MXenes are metallic. The electronic and mechanical properties of the halogenated MXenes are strongly dependent on the electronegativity of the halogen terminal group. The Ti–F bond has more ionic characteristics, which causes Ti _3 C _2 F _2 mechanically behave in a more ductile manner. Our DFT results, therefore, suggest that the physicochemical properties of MXenes can be tuned for practical applications by selecting specific halogen terminal groups.https://doi.org/10.1088/2515-7639/acd8f3MXenehalogenationdensity functional theoryphysicochemical propertiesmechanical properties |
| spellingShingle | Seyedeh Alieh Kazemi Samuel Akinlolu Ogunkunle Oscar Allen William Wen Alan Wee-Chung Liew Shiwei Yin Yun Wang Halogenation effect on physicochemical properties of Ti3C2 MXenes JPhys Materials MXene halogenation density functional theory physicochemical properties mechanical properties |
| title | Halogenation effect on physicochemical properties of Ti3C2 MXenes |
| title_full | Halogenation effect on physicochemical properties of Ti3C2 MXenes |
| title_fullStr | Halogenation effect on physicochemical properties of Ti3C2 MXenes |
| title_full_unstemmed | Halogenation effect on physicochemical properties of Ti3C2 MXenes |
| title_short | Halogenation effect on physicochemical properties of Ti3C2 MXenes |
| title_sort | halogenation effect on physicochemical properties of ti3c2 mxenes |
| topic | MXene halogenation density functional theory physicochemical properties mechanical properties |
| url | https://doi.org/10.1088/2515-7639/acd8f3 |
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