Pop-grafeno como potencial sensor para a detecção de moléculas de gás O2: um estudo DFT

Abstract

POP-graphene is a two-dimensional carbon-based material with fused pentagonal and octagonal rings. Like graphene, it exhibits a metallic gap and good thermal, dynamic, and mechanical stability. In this dissertation, a theoretical study is presented on the doping of POPgraphene sheets with platinum (Pt) and silicon (Si) atoms to promote changes in their incorporated, electronic and adsorptive characteristics of oxygen gas (O2) emission, based on the density functional theory (DFT) approach, employing a generalized gradient approach. The results of the DFT calculations show a small detachment dividing the conduction band and the valence band for materials doped with Pt and Si atoms. The results admired that pure and doped POP-graphene sheets have a great capacity to adsorb O2 gas emission, with adsorption energies ranging from -0.57 eV to -0.59 eV (physissorption). In these cases, the octagonal rings play a dominant role in the adsorption mechanism. The doping of a Pt and Si atom increased the O2 adsorption in areas close to the octagonal rings, generated at adsorption energies ranging from -1.13 eV to -2.56 eV (chemisorption). The results show that the interaction of POP-graphene with vacancies can change the electronic properties of POP-graphene before the diffusion of O2 gas.