DFT Investigation of Toluene Adsorption on Silicon Carbide Nanosheet Doping with Transition Metal for Storage and Sensor Application

Pasakorn  Sangnikul; Chanukorn  Tabtimsai; Wandee  Rakrai; Banchob  Wanno

Authors

Pasakorn Sangnikul Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham 44000, Thailand
Chanukorn Tabtimsai Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham 44000, Thailand
Wandee Rakrai Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham 44000, Thailand
Banchob Wanno Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham 44150, Thailand

Keywords:

DFT, Silicon carbide nanosheet, Toluene, Transition metals, VOC

Abstract

Nowadays, the emission of volatile organic compounds (VOC) is giving rise to several health hazards and damage to the environment. Consequently, the nanomaterial development is considerably important for VOC adsorption and sensing. In this work, the adsorptions of toluene on silicon carbide nanosheets doping with transition metal atoms (TM-doped SiCNS) were investigated using the density functional theory method (DFT). The B3LYP/LanL2DZ was employed in all calculations for the geometric, energetic, and electronic properties. In addition, the doping of TM atom at different sites will have different effects on the adsorption behavior of the systems. Calculation results reveal that the adsorption distances and adsorption energies of TM doping on SiCNSs are suitable for toluene adsorption greater than pristine SiCNS. According to the changes of electronic properties of TM-doped SiCNS show highly sensitive to toluene molecule. The results indicate that the introducing of TM doping on SiCNS significantly improve the sensitivity toward toluene molecule. Therefore, the results of our work may be useful in developing and designing new types of storage and sensor materials.

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