DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing
The modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed u...
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MDPI AG
2023-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/8/1410 |
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| author | Francisco Villanueva-Mejia Santiago José Guevara-Martínez Manuel Arroyo-Albiter José Juan Alvarado-Flores Adalberto Zamudio-Ojeda |
| author_facet | Francisco Villanueva-Mejia Santiago José Guevara-Martínez Manuel Arroyo-Albiter José Juan Alvarado-Flores Adalberto Zamudio-Ojeda |
| author_sort | Francisco Villanueva-Mejia |
| collection | DOAJ |
| description | The modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed using the SIESTA code. We found that the main response involved tuning the original magnetic behavior to a non-magnetic system when the molecule was chemisorbed on the carbon-doped BNNR. It was also revealed that some species could be dissociated through the adsorption process. Furthermore, the nitro species preferred to interact over nanosurfaces where dopants substituted the B sublattice of the carbon-doped BNNRs. Most importantly, the switch on the magnetic behavior offers the opportunity to apply these systems to fit novel technological applications. |
| first_indexed | 2024-03-11T04:40:48Z |
| format | Article |
| id | doaj.art-df67eca31c864c2baebc519097f64554 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T04:40:48Z |
| publishDate | 2023-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-df67eca31c864c2baebc519097f645542023-11-17T20:44:05ZengMDPI AGNanomaterials2079-49912023-04-01138141010.3390/nano13081410DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas SensingFrancisco Villanueva-Mejia0Santiago José Guevara-Martínez1Manuel Arroyo-Albiter2José Juan Alvarado-Flores3Adalberto Zamudio-Ojeda4Instituto Tecnológico de Pabellón de Arteaga, Carretera a la estación de Rincón de Romos, km 1, Pabellón de Arteaga 20670, Aguascalientes, MexicoDepartment of Pharmacology, School of Exact Sciences and Engineering, University of Guadalajara, Boulevard Gral. Marcelino García Barragán 1421, Olímpica, Guadalajara 44840, Jalisco, MexicoInstituto de Investigaciones Químico Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Morelia 58030, Michoacán, MexicoFacultad de Ingeniería en Tecnología de la Madera, Universidad Michoacana de San Nicolás de Hidalgo, Morelia 58040, Michoacán, MexicoDepartment of Physics, School of Exact Sciences and Engineering, University of Guadalajara, Boulevard Gral. Marcelino García Barragán 1421, Olímpica, Guadalajara 44840, Jalisco, MexicoThe modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed using the SIESTA code. We found that the main response involved tuning the original magnetic behavior to a non-magnetic system when the molecule was chemisorbed on the carbon-doped BNNR. It was also revealed that some species could be dissociated through the adsorption process. Furthermore, the nitro species preferred to interact over nanosurfaces where dopants substituted the B sublattice of the carbon-doped BNNRs. Most importantly, the switch on the magnetic behavior offers the opportunity to apply these systems to fit novel technological applications.https://www.mdpi.com/2079-4991/13/8/1410reactivitynanoribbonsadsorptionBNNRs |
| spellingShingle | Francisco Villanueva-Mejia Santiago José Guevara-Martínez Manuel Arroyo-Albiter José Juan Alvarado-Flores Adalberto Zamudio-Ojeda DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing Nanomaterials reactivity nanoribbons adsorption BNNRs |
| title | DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing |
| title_full | DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing |
| title_fullStr | DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing |
| title_full_unstemmed | DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing |
| title_short | DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing |
| title_sort | dft study of adsorption behavior of nitro species on carbon doped boron nitride nanoribbons for toxic gas sensing |
| topic | reactivity nanoribbons adsorption BNNRs |
| url | https://www.mdpi.com/2079-4991/13/8/1410 |
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