Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

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Turkish Computational and Theoretical Chemistry
Volume: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 : 162 | Download : 12

Publication Date : 2021-12-15

Article Type : Research Paper

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 insert ignore into journalissuearticles values(DFT); method. B3LYP hybrid functional and LANL2DZ/6-31Ginsert ignore into journalissuearticles values(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

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