Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations
The adsorption of H2O, NH3 and HCOOH as polar molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculati...
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MDPI AG
2016-05-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/6/5/63 |
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| author | Oriol Matarín Albert Rimola |
| author_facet | Oriol Matarín Albert Rimola |
| author_sort | Oriol Matarín |
| collection | DOAJ |
| description | The adsorption of H2O, NH3 and HCOOH as polar molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculations. We focused on defects derived from monovacancies of B (N-rich_BNNT) and N (B-rich_BNNT) atoms and also on Stone-Wales defects (SW_BNNT). The adsorption of polar molecules with defective BNNTs is generally based on dative interactions and H-bonding, and their adsorption energies strongly depend on the type of BNNT. N-rich_BNNT is the most reactive nanotube towards adsorption of polar molecules, as in all cases deprotonation of the polar molecules is spontaneously given upon adsorption. The strength in the adsorption energies is followed by B-rich_BNNT, SW_BNNT and P_BNNT. Adsorption of non-polar molecules is mainly dictated by dispersion interactions, and, accordingly, the adsorption energies are almost constant for a given molecule irrespective of the type of nanotube. |
| first_indexed | 2024-04-13T07:05:48Z |
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| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-13T07:05:48Z |
| publishDate | 2016-05-01 |
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| series | Crystals |
| spelling | doaj.art-b77ef71eae9840e1b366bded8a69bb382022-12-22T02:57:00ZengMDPI AGCrystals2073-43522016-05-01656310.3390/cryst6050063cryst6050063Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic SimulationsOriol Matarín0Albert Rimola1Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, SpainDepartament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, SpainThe adsorption of H2O, NH3 and HCOOH as polar molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculations. We focused on defects derived from monovacancies of B (N-rich_BNNT) and N (B-rich_BNNT) atoms and also on Stone-Wales defects (SW_BNNT). The adsorption of polar molecules with defective BNNTs is generally based on dative interactions and H-bonding, and their adsorption energies strongly depend on the type of BNNT. N-rich_BNNT is the most reactive nanotube towards adsorption of polar molecules, as in all cases deprotonation of the polar molecules is spontaneously given upon adsorption. The strength in the adsorption energies is followed by B-rich_BNNT, SW_BNNT and P_BNNT. Adsorption of non-polar molecules is mainly dictated by dispersion interactions, and, accordingly, the adsorption energies are almost constant for a given molecule irrespective of the type of nanotube.http://www.mdpi.com/2073-4352/6/5/63DFTperiodic simulationsboron nitride nanotubesvacanciesStone-Wales defectadsorption |
| spellingShingle | Oriol Matarín Albert Rimola Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations Crystals DFT periodic simulations boron nitride nanotubes vacancies Stone-Wales defect adsorption |
| title | Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations |
| title_full | Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations |
| title_fullStr | Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations |
| title_full_unstemmed | Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations |
| title_short | Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations |
| title_sort | influence of defects in boron nitride nanotubes in the adsorption of molecules insights from b3lyp d2 periodic simulations |
| topic | DFT periodic simulations boron nitride nanotubes vacancies Stone-Wales defect adsorption |
| url | http://www.mdpi.com/2073-4352/6/5/63 |
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