Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method
The adsorptions of toxic gases including NO _2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab8b8b |
| _version_ | 1797746440817082368 |
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| author | Kriengkri Timsorn Chatchawal Wongchoosuk |
| author_facet | Kriengkri Timsorn Chatchawal Wongchoosuk |
| author_sort | Kriengkri Timsorn |
| collection | DOAJ |
| description | The adsorptions of toxic gases including NO _2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate that the pristine (5,0) BNNT exhibits weak adsorption for the gas molecules. Based on the calculated adsorption energy, interaction distances and charge transfer, amine functionalization at a boron atom of the pristine (5,0) BNNT enhances the sensitivity of the pristine (5,0) BNNT toward the gas molecules. The electronic densities of state results reveal that new local states in the vicinity of Fermi level for adsorption between amine functionalized BNNT and the gas molecules significantly appear. This confirms the improved sensitivity of the pristine (5,0) BNNT functionalized with amine for adsorption of the toxic gases. This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature. |
| first_indexed | 2024-03-12T15:36:52Z |
| format | Article |
| id | doaj.art-f47a462262264f7da52d774babec0544 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:36:52Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-f47a462262264f7da52d774babec05442023-08-09T16:11:13ZengIOP PublishingMaterials Research Express2053-15912020-01-017505500510.1088/2053-1591/ab8b8bAdsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding methodKriengkri Timsorn0Chatchawal Wongchoosuk1https://orcid.org/0000-0002-5613-6615Physics Division, Faculty of Science and Technology, Phetchabun Rajabhat University , Phetchabun 67000, ThailandDepartment of Physics, Faculty of Science, Kasetsart University , Chatuchak, Bangkok 10900, ThailandThe adsorptions of toxic gases including NO _2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate that the pristine (5,0) BNNT exhibits weak adsorption for the gas molecules. Based on the calculated adsorption energy, interaction distances and charge transfer, amine functionalization at a boron atom of the pristine (5,0) BNNT enhances the sensitivity of the pristine (5,0) BNNT toward the gas molecules. The electronic densities of state results reveal that new local states in the vicinity of Fermi level for adsorption between amine functionalized BNNT and the gas molecules significantly appear. This confirms the improved sensitivity of the pristine (5,0) BNNT functionalized with amine for adsorption of the toxic gases. This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature.https://doi.org/10.1088/2053-1591/ab8b8bSCC-DFTBboron nitride nanotubeamine functionalizationtoxic gas sensor |
| spellingShingle | Kriengkri Timsorn Chatchawal Wongchoosuk Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method Materials Research Express SCC-DFTB boron nitride nanotube amine functionalization toxic gas sensor |
| title | Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method |
| title_full | Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method |
| title_fullStr | Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method |
| title_full_unstemmed | Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method |
| title_short | Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method |
| title_sort | adsorption of no2 hcn hcho and co on pristine and amine functionalized boron nitride nanotubes by self consistent charge density functional tight binding method |
| topic | SCC-DFTB boron nitride nanotube amine functionalization toxic gas sensor |
| url | https://doi.org/10.1088/2053-1591/ab8b8b |
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