Research Article
Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study
Table 2
Fermi energy (
) of the B-CNT and Si-CNT models with and without adsorption of considered gas molecules.
| Adsorbents model | Fermi energy (eV) | H2 | H2O | O2 | CO | CO2 | NO | NO2 | NH3 | CH3OH |
| (10, 0) Boron doped carbon nanotube (B-CNT) | | | | | | | | | | Without gas molecule adsorption | 1.3 | With gas molecule adsorption | −7.3 | −5.9 | −8.5 | −8.2 | −9.7 | −7.5 | −8.4 | −8.6 | −8.2 |
| (10, 0) Silicon carbide nanotube (Si-CNT) | | | | | | | | | | Without gas molecule adsorption | −4.36 | With gas molecule adsorption | −2.5 | −3.5 | −3.6 | −3.1 | −3.2 | −3.5 | −3.2 | −4.1 | −2.2 |
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