Computational Study of  \(\textrm{CO}_{2}\) Adsorption on Pyridinic-N-Doped Graphene

This research presents a computational study of the adsorption behavior of \(\textrm{CO}_{2}\) molecules on the surface of pyridinic-N-doped graphene. We employed a density functional theory calculation (DFT) to explore the interaction between \(\textrm{CO}_{2}\) molecules and the surface of pyridinic-N-doped graphene. Our results show that \(\textrm{CO}_{2}\) molecules are attracted to pyridinic-N-doped graphene, with the activation energy for \(\textrm{CO}_{2}\) molecule adsorption on pyridinic-N-doped graphene being lower than that of graphene single vacancy surface. This indicates the potential of pyridinic-N-doped graphene for capturing and storing \(\textrm{CO}_{2}\) .