Sharif Digital Repository

A density functional theory (DFT) study of graphene synthesis from graphite oxidation and exfoliation is presented. The calculated DFT results for O adsorption predict CO as a most stable bond on the graphene oxide (GO) sheet. The obtained exfoliation energy for the graphene and the GO are 143 and ∼70 mJ/m2 that verify easier exfoliation of the graphite oxide compared with the graphite. Furthermore, the DFT results show that for decreasing the exfoliation energy of the GO at least two layers of the graphite should be oxidized during the oxidation process  

In this study an artificial neural network (ANN) model was developed to predict the oxidation behavior of magnesia graphite composites. After mechanism evaluation in different conditions, the kinetic parameters such as effective diffusion coefficient and diffusion activation energy of oxidation were calculated from ANN predicted results at different graphite content. The obtained mechanism and kinetic parameters were compared with experimental data. First of all, the reliability of the model was checked with different available data. It was found that the model results were in good agreement with experimental data prediction. The results showed that the main mechanism of oxidation was pore...