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250507s2025 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.70062
|2 doi
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|a pubmed25n1316.xml
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|a eng
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|a Cruz-Martínez, H
|e verfasserin
|4 aut
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|a Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties
|b An ADFT Study
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|c 2025
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 16.02.2025
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2025 Wiley Periodicals LLC.
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|a 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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|a Journal Article
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|a auxiliary density functional theory (ADFT)
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|a defective h‐BN
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|a metal dimers
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|a sensitivity
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|a stability
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1 |
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|a Rojas-Chávez, H
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Santiago-Silva, L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a López-Sosa, L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Calaminici, P
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2025), 5 vom: 15. Feb., Seite e70062
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:46
|g year:2025
|g number:5
|g day:15
|g month:02
|g pages:e70062
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|u http://dx.doi.org/10.1002/jcc.70062
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