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| Content Provider | Springer Nature Link |
|---|---|
| Author | Beheshtian, Javad Peyghan, Ali Ahmadi Bagheri, Zargham |
| Copyright Year | 2012 |
| Abstract | We performed a computational study (density functional theory, DFT) on the adsorption of the nitrate ion on single-walled carbon nanotubes in both the gas phase and aqueous medium. The nitrate ion adsorption is energetically favorable in the gas phase with a large adsorption energy of −1.30 eV, but it is endothermic in solvent medium. The electronic properties analysis reveals that both solvent and chemisorbed NO3 − significantly change the highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy gap of the nanotubes (by about 31 %). The present results indicate that the HOMO level of NO3 − in solvent is much more stable than that in gas phase. It suggests that this phenomenon in addition to the solvent molecules (covering the ions) effectively prevents the adsorption of the NO3 − ion on carbon nanotubes. |
| Starting Page | 1623 |
| Ending Page | 1626 |
| Page Count | 4 |
| File Format | |
| ISSN | 00269247 |
| Journal | Monatshefte für Chemie - Chemical Monthly |
| Volume Number | 143 |
| Issue Number | 12 |
| e-ISSN | 14344475 |
| Language | English |
| Publisher | Springer Vienna |
| Publisher Date | 2012-03-08 |
| Publisher Place | Vienna |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Adsorption Density functional theory Single-walled carbon nanotubes Nitrate B3LYP Physical Chemistry Organic Chemistry Chemistry/Food Science Theoretical and Computational Chemistry Analytical Chemistry Inorganic Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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