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Theoretical investigation of NO2 adsorption on C, Si, and Gedoped boron nitride nanomaterials |
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| รหัสดีโอไอ | |
| Creator | Banchob Wanno |
| Title | Theoretical investigation of NO2 adsorption on C, Si, and Gedoped boron nitride nanomaterials |
| Contributor | Wandee Rakrai, Chanukorn Tabtimsai |
| Publisher | Faculty of Science and Technology, Rajamangala University of Technology Thanyaburi |
| Publication Year | 2564 |
| Journal Title | Progress in Applied Science and Technology |
| Journal Vol. | 11 |
| Journal No. | 1 |
| Page no. | 46-52 |
| Keyword | Adsorption, Boron nitride, DFT, Nanosheet, Nanotube, Nitrogen dioxide |
| URL Website | https://ph02.tci-thaijo.org/index.php/past/index |
| Website title | Progress in Applied Science and Technology |
| ISSN | 2730-3020 |
| Abstract | The adsorption abilities, structural and electronic properties of nitrogen dioxide (NO2) molecule adsorbed on pristine, and C, Si, and Gedoped boron nitride nanosheets (BNNS) and nanotubes (BNNT) were investigated using the density functional theory method. The binding energies of doping reveal that the C atom doping exhibits the strongest binding ability with both BNNS and BNNT. In addition, the NO2 molecule weakly interacts with the pristine BNNS and BNNT, whereas it has a strong adsorption ability with C, Si, and Gedoped BNNSs and BNNTs. The electronic properties such as the energy gap and partial charge transfer of all atomic dopedBNNSs and BNNTs are significantly modified after NO2 adsorptions. Thus, the C, Si, and Gedoped BNNSs and BNNTs can be used as NO2 gas storage and sensing. |
