Posible aplicación del Óxido de Grafeno para la remoción de Plomo (PB): aplicando la teoría del funcional de la densidad (DFT).

Abstract

The potential application of graphene oxide for the removal of lead (Pb) was investigated using Density Functional Theory (DFT) at the School of Physics and Mathematics of the Science Faculty of Polytechnic School of Chimborazo. A unit cell of eight carbon atoms to graphene and graphene oxide was chosen on which progressively hydroxyl and epoxy functional groups were added. For the electronic structure calculations of Density Funcional Theory (DFT) which is implemented in the SIESTA software using generalized gradient approximation to the functional Perdrew-Burke-Erzenhof (PBE) it was used. To study the process of adsorption of lead with the most stable structures of graphene oxide electronic structure calculations were carried out and a analysis of interaction distances was obtained. According to the analysis of the resulting distances between graphene oxide and lead it was found with hydroxyl groups (100%) and graphene oxide with hydroxyl-epoxy groups (100%) had a 75% bounds covalent type and 25% of interactions of Van der Waals, so that the lead is strongly attached to graphene oxide which hinders the restoration of the original structure to be more easily restored to re-decontaminated. It was concluded that the graphene oxide has the ability to lead in their structure via covalent interaction type and Van der Waals. It is recommended to continue with research in the area of nanoscience and nanotechnology and also for future studies can be used other heavy metal or biomolecules to understand the process of adsorption on graphene oxide.