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| Content Provider | Springer Nature Link |
|---|---|
| Author | Tabtimsai, Chanukorn nsri, Acharaphon Gratoo, Nutthawan Massiri, Nuttaya Suvanvapee, Porntiva Wan, Banchob |
| Copyright Year | 2014 |
| Abstract | The CO adsorption on the perfect and defective boron nitride nanotubes (BNNTs) was investigated using the density functional theory at the B3LYP/LanL2DZ theoretical level. The 7-layered armchair (5,5) BNNT doping with C atom on B and N sites was selected for the doped BNNT models, in which the ends of the BNNTs were saturated by hydrogen atoms. The structural and electronic properties of BNNTs and their adsorption configurations with CO were obtained. The binding energies of carbon atom doping on BNNT and adsorption energies of CO molecules on BNNTs were also calculated. The adsorption strength of the CO on BNNT was significantly improved by defective and doped structural creation. The CO adsorption on carbon atom doping on the nitrogen site of Stone–Wales defect BNNT displayed the strongest adsorption with a binding energy of −2.46 kJ/mol. |
| Starting Page | 725 |
| Ending Page | 735 |
| Page Count | 11 |
| File Format | |
| ISSN | 00269247 |
| Journal | Monatshefte für Chemie - Chemical Monthly |
| Volume Number | 145 |
| Issue Number | 5 |
| e-ISSN | 14344475 |
| Language | English |
| Publisher | Springer Vienna |
| Publisher Date | 2014-01-24 |
| Publisher Place | Vienna |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | BNNT DFT C-doped Carbon monoxide Stone–Wales defect Chemistry/Food Science Organic Chemistry Inorganic Chemistry Analytical Chemistry Physical Chemistry Theoretical and Computational Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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