DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene

In this study, density functional theory was used to investigate the effect of adsorption process and interaction between methanol as a fuel and graphene as a catalyst. Thermodynamic studies in this field have shown that Gibb's free energy is positive in most cases. Therefore, adsorption of methanol on graphene is very low and in the physical mode. Thus, other ways are required to increase adsorption on graphene surface. Changing pristine...