First Principles Investigation of NH3 and NO2 Adsorption on Transition Metal-Doped Single-Walled Carbon Nanotubes
| العنوان: | First Principles Investigation of NH3 and NO2 Adsorption on Transition Metal-Doped Single-Walled Carbon Nanotubes |
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| المؤلفون: | Apinya Utairueng, Banchob Wanno, Chanukorn Tabtimsai, Phongchat Promchamorn, Ukrit Kumsuwan |
| المصدر: | Journal of Electronic Materials. 48:7226-7238 |
| بيانات النشر: | Springer Science and Business Media LLC, 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 010302 applied physics, Materials science, Band gap, Doping, 02 engineering and technology, Carbon nanotube, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Electronic, Optical and Magnetic Materials, law.invention, Adsorption, Transition metal, law, 0103 physical sciences, Atom, Materials Chemistry, Density of states, Physical chemistry, Density functional theory, Electrical and Electronic Engineering, 0210 nano-technology |
| الوصف: | Density functional theory calculations were carried out to investigate the binding ability of transition metals (TM = Cr, Mo, W, Mn, Tc, and Re) on (5,5) armchair single-walled carbon nanotubes (SWCNTs) and their adsorption ability with ammonia (NH3) and nitrogen dioxide (NO2). The geometric, electronic, and energetic properties of pristine SWCNT doping with TM and their NH3 and NO2 adsorptions were calculated to explore their potentials as gas adsorptions and sensors. The binding abilities of TMs to the SWCNT are found to be in the order: Cr > Mo > Tc > Re > W > Mn. According to the results, compared to the pristine SWCNT, TM atom doping can significantly increase gas adsorption ability in which W-SWCNT has the strongest interaction, and the ability to absorb NO2 is higher than NH3. The density of states and orbital distributions display that the band gaps and electron delocalizations of TM-SWCNTs are significantly changed upon gas adsorption. These observations suggest that the TM-doped SWCNTs can be introduced as promising candidates in gas adsorptions and sensor devices for storage and detecting NH3 and NO2 molecules. |
| تدمد: | 1543-186X 0361-5235 |
| DOI: | 10.1007/s11664-019-07537-4 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::b236c86dfb8f61d1d99d3ce9d875d051 https://doi.org/10.1007/s11664-019-07537-4 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........b236c86dfb8f61d1d99d3ce9d875d051 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1543186X 03615235 |
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| DOI: | 10.1007/s11664-019-07537-4 |