Yüksel, NumanKöse, AhmetFellah, Mehmet Ferdi2022-04-212022-04-21202125871722https://hdl.handle.net/20.500.12885/1936In 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.eninfo:eu-repo/semantics/openAccessadsorptionDFTgraphenemethyl-mercaptanesensorArticle10.33435/TCANDTC.1018412523545N/A