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DFT investigation of toluene adsorption on silicon carbidenanosheet doping with transition metal for storageand sensor application |
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| รหัสดีโอไอ | |
| Creator | Pasakorn Sangnikul |
| Title | DFT investigation of toluene adsorption on silicon carbidenanosheet doping with transition metal for storageand sensor application |
| Contributor | Pasakorn Sangnikul |
| Publisher | Faculty of Science and Technology, Suan Sunandha Rajabhat University |
| Publication Year | 2563 |
| Journal Title | Suan Sunandha Science and Technology Journal |
| Journal Vol. | 7 |
| Journal No. | 1 |
| Page no. | 14 to 21 |
| Keyword | DFT, Silicon carbide nanosheet, Toluene, Transition metals, VOC |
| URL Website | www.ssstj.sci.ssru.ac.th |
| Website title | Suan Sunandha Science and Technology Journal (SSSTJ) |
| ISSN | 2351-0889 |
| Abstract | Nowadays, the emission of volatile organic compounds (VOC) is giving rise to several health hazards and damageto the environment. Consequently, the nanomaterial development is considerably important for VOC adsorptionand sensing. In this work, the adsorptions of toluene on silicon carbide nanosheets doping with transition metalatoms (TM-doped SiCNS) were investigated using the density functional theory method (DFT). TheB3LYP/LanL2DZ was employed in all calculations for the geometric, energetic, and electronic properties. Inaddition, the doping of TM atom at different sites will have different effects on the adsorption behavior of thesystems. Calculation results reveal that the adsorption distances and adsorption energies of TM doping on SiCNSsare suitable for toluene adsorption greater than pristine SiCNS. According to the changes of electronic propertiesof TM-doped SiCNS show highly sensitive to toluene molecule. The results indicate that the introducing of TMdoping on SiCNS significantly improve the sensitivity toward toluene molecule. Therefore, the results of our workmay be useful in developing and designing new types of storage and sensor materials. |
