DFT study of NO adsorption on pristine graphene

Abstract

This study reports in detail the adsorption of NO exhaust gas on pristine graphene by a first-principle. Ten kinds of adsorption configurations were built for three different adsorption sites on graphene. Structure optimization was carried out using different approximation methods; we found that the optimal method was the PBEsol approximation under the GGA approximation, and the orbital cutoff was 6 Å. Optimal parameters were used to calculate the adsorption energy, charge Mulliken, electron density difference, LUMO HOMO, and projected density of states (PDOS) for these ten kinds of adsorption configurations. We found that the adsorption of NO molecules on graphene was a physical adsorption process, and electrons were transferred from graphene to a NO molecule. The optimal adsorption site of graphene indicated the B-site, followed by the T-site, and the least negative adsorbed position was the H-site. Meanwhile, adsorption energy analysis showed that O-end graphene was the most stable adsorption configuration.