A DFT Study on the Interaction of Doped Carbon Nanotubes with H<sub>2</sub>S, SO<sub>2</sub> and Thiophene
The interactions of simple and Al-, B-, N-, S-, P-, and Si-doped carbon nanotubes with three sulfur-containing molecules (H<sub>2</sub>S, SO<sub>2</sub>, and thiophene) were investigated to assess their adsorption potencies and sensor abilities. The DFT method was used to cal...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-07-01
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| Series: | Quantum Reports |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-960X/3/3/23 |