Estudio teórico-computacional con la teoría del funcional de la densidad de la interacción del hidrógeno molecular (h2) en grafeno y óxido de grafeno.

Abstract

A fundamental (GS) Graphene Oxide structure study (GO) was carried out at 25%, 50%, 75% and 100% oxidation levels as well as the (H2) molecular hydrogen interaction with the use of (GP) pure graphene and graphene oxide, being focused on the (DFT) Density Functional Theory and (LDA) Local Density Approximation. The quantum -mechan ical calculations were carried out with the Spanish Initiative for Electronic Simulations With Thousands of Atoms (SIESTA) computer software, the obtained results are consistend with the experimental data and other theoretical reports. To study the graphene oxide effects, hydroxyl groups (-OH) and epoxide groups (-O-) were used. It was poss ible to observe that the graphene oxide at any kind of oxide level is more stable than the pure graphene by calculating the different binding energies among carbon atoms and functional groups. Having found the most stable chemical and physical graphene str ucture (functionalized graphene oxide at 100%) H2 was placed in it to analyze its behavior having an absorption of 3A from the structure base and binding energy of 0. 6013 electronvolts (eV). The result seems to be due to oxygen atoms which are present in graphene since they stabilize the structure and improve the interaction with H2 contributing for the H2 storage as clean energy.