Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties : An ADFT Study
© 2025 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 5 vom: 15. Feb., Seite e70062 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article auxiliary density functional theory (ADFT) defective h‐BN metal dimers sensitivity stability |
| Zusammenfassung: | © 2025 Wiley Periodicals LLC. Toxic gases monitoring and detection are fundamental to lessening public health problems. Therefore, in this work, to explore emergent sensor materials, 3d-metal dimers-doped hexagonal boron nitride (h-BN) structures were investigated employing auxiliary density functional theory (ADFT) as novel CO and NO gas sensors. Firstly, the stabilities of Co2, Ni2, and Cu2 dimers deposited on defective h-BN were determined. Then, sensitivities of 3d-metal dimers-doped h-BN structures towards the NO and CO gases were investigated. It was found that the interaction energies of these 3d-metal dimers embedded on defective h-BN are higher than those deposited on pristine h-BN structure, which indicates that the 3d-metal dimers exhibit good stability on defective h-BN. Moreover, this work demonstrated that the CO and NO adsorption energies on 3d-metal dimers-doped h-BN structures are higher than those computed in the literature for pristine h-BN structure. Consequently, the here considered 3d-metal dimers-doped h-BN structures can be good candidates for toxic CO and NO gas detection |
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| Beschreibung: | Date Revised 16.02.2025 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70062 |