Theoretical study of the doping effects of iron and titanium atoms on the adsorption behavior of carbon nanosheet

Subject Areas :

Sara Ahmadi ^{1 *} , Hossein Raanaei ² , Saeed Zarei ³

1 - Chemistry Department, Firoozabad Branch, Islamic Azad University, Fars, Iran
2 - Department of Physics, Faculty of Nanoscience and Biotechnology, Persian Gulf University, Bushehr, Iran
3 - Department of Physics, Faculty of Nanoscience and Biotechnology, Persian Gulf University, Bushehr, Iran

Received: 2022-01-11 Accepted : 2022-02-14 Published : 2022-02-20

Keywords: Titanium, Iron, density functional method, Graphene Nanosheet,

Abstract :

In this research, the electronic structure and distribution of graphene nanosheets after replacing iron and titanium atoms with a carbon atom in graphene nanosheet has been investigated using density functional theory. After optimization at the level of B3LYP/lanl2dz theory, it was found that the replacement of iron and titanium atoms reduces the bandgap in graphene nanosheets. This reduction is greater for iron atoms than titanium. On the other hand, the calculated thermodynamic properties for these systems (negative enthalpy values) indicate that the reaction is exothermic. In addition, graphene nanosheets with a doped iron atom with a hardness of 0.0055 has the lowest hardness and therefore the highest reactivity compared to nanosheet with doped titanium atom with a chemical hardness of 0.0620.