- Turkish Computational and Theoretical Chemistry
- Vol: 5 Issue: 2
- Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study
Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study
Authors : Numan YUKSEL, Ahmet KOSE, Mehmet Ferdi FELLAH
Pages : 35-45
Doi:10.33435/tcandtc.1018412
View : 10 | Download : 5
Publication Date : 2021-12-15
Article Type : Research
Abstract :In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methyl-mercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.Keywords : DFT, methyl-mercaptane, graphene, adsorption, sensor