DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption
Carbon nanodots, one of the last members of the nanocarbon family, show superior properties, such as low-cost production, good conductivity, and optical properties, nontoxic behavior, high biocompatibility, and eco-friendly nature. Understanding the effect of metal doping on the modification of the...
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| Format: | Article |
| Language: | English |
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Kaunas University of Technology
2022-08-01
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| Series: | Medžiagotyra |
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| Online Access: | https://matsc.ktu.lt/index.php/MatSc/article/view/29540 |
| _version_ | 1797773167856451584 |
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| author | Mikail ASLAN |
| author_facet | Mikail ASLAN |
| author_sort | Mikail ASLAN |
| collection | DOAJ |
| description | Carbon nanodots, one of the last members of the nanocarbon family, show superior properties, such as low-cost production, good conductivity, and optical properties, nontoxic behavior, high biocompatibility, and eco-friendly nature. Understanding the effect of metal doping on the modification of the electronic structure of carbon nanodots is critical for enlarging its potential applications. In the present study, in terms of structural, energetic, and electronic analyses, X-doped carbon nanodot structures (X = B, N, Si, Al, Co, Au, Pd, and Pt) and their SO2 adsorption abilities were examined comprehensively by employing DFT. Results depict that embedding the heavy impurity metals (Pd, Pt) to the nanodot structures does not improve the SO2 sensing ability of carbon nanodot materials relatively. However, the doping of the low concentrated metals to the carbon nanodots may be one of the best ways for enhancing the SO2 trapping ability of the carbon nanodot materials since the calculated results having high adsorption energy values indicate SO2 gas molecule is easily adsorbed on the surface of doped carbon nanodots. This means higher adsorption capability compared to pure ones. Thus, it is suggested that the doped carbon nanodots consisting of B, Si, and N impurity atoms may be good candidates for effective SO2 sensing (adsorptions). |
| first_indexed | 2024-03-12T22:02:28Z |
| format | Article |
| id | doaj.art-c7426c01af544751b7d6c2adc3b53763 |
| institution | Directory Open Access Journal |
| issn | 1392-1320 2029-7289 |
| language | English |
| last_indexed | 2024-03-12T22:02:28Z |
| publishDate | 2022-08-01 |
| publisher | Kaunas University of Technology |
| record_format | Article |
| series | Medžiagotyra |
| spelling | doaj.art-c7426c01af544751b7d6c2adc3b537632023-07-25T04:41:47ZengKaunas University of TechnologyMedžiagotyra1392-13202029-72892022-08-0128326627010.5755/j02.ms.2954034794DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide AdsorptionMikail ASLAN0https://orcid.org/0000-0003-2235-5104Gaziantep UniversityCarbon nanodots, one of the last members of the nanocarbon family, show superior properties, such as low-cost production, good conductivity, and optical properties, nontoxic behavior, high biocompatibility, and eco-friendly nature. Understanding the effect of metal doping on the modification of the electronic structure of carbon nanodots is critical for enlarging its potential applications. In the present study, in terms of structural, energetic, and electronic analyses, X-doped carbon nanodot structures (X = B, N, Si, Al, Co, Au, Pd, and Pt) and their SO2 adsorption abilities were examined comprehensively by employing DFT. Results depict that embedding the heavy impurity metals (Pd, Pt) to the nanodot structures does not improve the SO2 sensing ability of carbon nanodot materials relatively. However, the doping of the low concentrated metals to the carbon nanodots may be one of the best ways for enhancing the SO2 trapping ability of the carbon nanodot materials since the calculated results having high adsorption energy values indicate SO2 gas molecule is easily adsorbed on the surface of doped carbon nanodots. This means higher adsorption capability compared to pure ones. Thus, it is suggested that the doped carbon nanodots consisting of B, Si, and N impurity atoms may be good candidates for effective SO2 sensing (adsorptions).https://matsc.ktu.lt/index.php/MatSc/article/view/29540nanomaterialslowden chargesdoped carbon nanodots (carbon quantum dots)new type carbon-based materialsso2 sensing |
| spellingShingle | Mikail ASLAN DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption Medžiagotyra nanomaterials lowden charges doped carbon nanodots (carbon quantum dots) new type carbon-based materials so2 sensing |
| title | DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption |
| title_full | DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption |
| title_fullStr | DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption |
| title_full_unstemmed | DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption |
| title_short | DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption |
| title_sort | dft based material computations of metal doped and pure carbon nanodots for examining their enhancement of sulfur dioxide adsorption |
| topic | nanomaterials lowden charges doped carbon nanodots (carbon quantum dots) new type carbon-based materials so2 sensing |
| url | https://matsc.ktu.lt/index.php/MatSc/article/view/29540 |
| work_keys_str_mv | AT mikailaslan dftbasedmaterialcomputationsofmetaldopedandpurecarbonnanodotsforexaminingtheirenhancementofsulfurdioxideadsorption |