▎ 摘　　要

In this work we carried out both a theoretical and experimental study of the interactions between the sulfate species with graphene sheets, in order to understand the possible formation mechanisms behind the graphene oxide (GO) synthesis. As the results, it is shown a series of theoretical structures which were found in our conformational searches via quantum methods, such as the well-known epoxy group and the cyclic sulfate bridges, a new species that, up until now, was not reported for this kind of system. These results were also compared with the data acquired from a sequence of chemical tests and spectroscopic analyses of a GO prepared using the modified Hummers method. Finally, it was possible to give some answers to open questions that can guide future experiments in the GO synthesis.