Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study
Volatile organic compounds (VOCs) are in the vapor state in the atmosphere and are considered pollutants. Density functional theory (DFT) calculations with the wb97xd exchange correlation functional and the 6-311+G(d,p) basis set are carried out to explore the potential possibility of palladium-dope...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/15/2572 |
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| author | Mehdi Yoosefian Elaheh Ayoubi Leonard Ionut Atanase |
| author_facet | Mehdi Yoosefian Elaheh Ayoubi Leonard Ionut Atanase |
| author_sort | Mehdi Yoosefian |
| collection | DOAJ |
| description | Volatile organic compounds (VOCs) are in the vapor state in the atmosphere and are considered pollutants. Density functional theory (DFT) calculations with the wb97xd exchange correlation functional and the 6-311+G(d,p) basis set are carried out to explore the potential possibility of palladium-doped single-walled carbon nanotubes (Pd/SWCNT-V), serving as the resource for detecting and/or adsorbing acetonitrile (ACN), styrene (STY), and perchloroethylene (PCE) molecules as VOCs. The suggested adsorbent in this study is discussed with structural parameters, frontier molecular orbital theory, molecular electrical potential surfaces (MEPSs), natural bond orbital (NBO) analyses, and the density of states. Furthermore, following the Bader theory of atoms in molecules (AIM), the topological properties of the electron density contributions for intermolecular interactions are analyzed. The obtained results show efficient VOC loading via a strong chemisorption process with a mean adsorption energy of −0.94, −1.27, and −0.54 eV for ACN, STY, and PCE, respectively. Our results show that the Pd/SWCNT-V can be considered a good candidate for VOC removal from the environment. |
| first_indexed | 2024-03-09T05:09:34Z |
| format | Article |
| id | doaj.art-ecd9a3d3bd3041e8a40866eba6acda70 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T05:09:34Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-ecd9a3d3bd3041e8a40866eba6acda702023-12-03T12:51:44ZengMDPI AGNanomaterials2079-49912022-07-011215257210.3390/nano12152572Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle StudyMehdi Yoosefian0Elaheh Ayoubi1Leonard Ionut Atanase2Department of Chemistry, Graduate University of Advanced Technology, Kerman 76311, IranDepartment of Nanotechnology, Graduate University of Advanced Technology, Kerman 76311, IranFaculty of Medical Dentistry, Apollonia University of Iasi, 700511 Iasi, RomaniaVolatile organic compounds (VOCs) are in the vapor state in the atmosphere and are considered pollutants. Density functional theory (DFT) calculations with the wb97xd exchange correlation functional and the 6-311+G(d,p) basis set are carried out to explore the potential possibility of palladium-doped single-walled carbon nanotubes (Pd/SWCNT-V), serving as the resource for detecting and/or adsorbing acetonitrile (ACN), styrene (STY), and perchloroethylene (PCE) molecules as VOCs. The suggested adsorbent in this study is discussed with structural parameters, frontier molecular orbital theory, molecular electrical potential surfaces (MEPSs), natural bond orbital (NBO) analyses, and the density of states. Furthermore, following the Bader theory of atoms in molecules (AIM), the topological properties of the electron density contributions for intermolecular interactions are analyzed. The obtained results show efficient VOC loading via a strong chemisorption process with a mean adsorption energy of −0.94, −1.27, and −0.54 eV for ACN, STY, and PCE, respectively. Our results show that the Pd/SWCNT-V can be considered a good candidate for VOC removal from the environment.https://www.mdpi.com/2079-4991/12/15/2572single-walled carbon nanotubepalladiumadsorptionacetonitrilestyreneperchloroethylene |
| spellingShingle | Mehdi Yoosefian Elaheh Ayoubi Leonard Ionut Atanase Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study Nanomaterials single-walled carbon nanotube palladium adsorption acetonitrile styrene perchloroethylene |
| title | Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study |
| title_full | Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study |
| title_fullStr | Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study |
| title_full_unstemmed | Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study |
| title_short | Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study |
| title_sort | palladium doped single walled carbon nanotubes as a new adsorbent for detecting and trapping volatile organic compounds a first principle study |
| topic | single-walled carbon nanotube palladium adsorption acetonitrile styrene perchloroethylene |
| url | https://www.mdpi.com/2079-4991/12/15/2572 |
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