This article reports the DFT investigations of both Magnetite and graphene and how the theoretical properties of both materials changed after combining them together. We investigated the feasibility of functionalizing 2D graphene sheets with 2D Magnetite. Additionally, we simulated there different proposed 2D-2D systems, where the position of the magnetite changed. Molecular models of the proposed competitors are exposed to energy calculations at the DFT level and geometry optimization processes at the DFT method. PDOS, Band structures, HOMO/LUMO orbitals, and QSAR descriptors are calculated. Results warrant that Magnetite embedded graphene has the highest reactivity since it possesses the largest PDOS near Fermi level and the smallest HOMO/LUMO bandgap. Electron delocalization maps illustrate that the benzene rings of graphene are most likely to undergo nucleophilic interactions. The addition of 2D Magnetite creates new negatively charged active sites with higher negative charges.
|In preparation - 2021
- Aerospace applications