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

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.