▎ 摘　　要

With its unique two-dimensional structure and many outstanding features, reduced graphene oxide (rGO) can be used as an ideal electrode material. However, the mechanism of its interaction with the electrolyte solution is still unclear. The molecular model of the interaction between nitrobenzene (PhNO2) and rGO loaded iron (Fe/rGO) in ionic liquid 1-butyl-3-methylimidazole hexafluorophosphate ([BMiM][PF6]) was designed and constructed by using Materials Studio (MS) software, and the molecular dynamics (MD) simulation was performed. This paper discusses the influence of rGO with different oxygen-containing functional groups (-OH, -O-, -COOH) on the interaction, reveals the nature of the interaction, and provides a theoretical basis for the reaction process of reduction of nitrobenzene catalyzed by rGO. The results show that in [BMiM][PF6], the interaction energy between PhNO2-Fe/rGO is negative, indicating that the interaction is mainly characterized by mutual attraction. Among the 7 rGO systems, rGO2 showed the strongest interaction attraction and rGO5 the weakest. The diffusion coefficient of nitrobenzene in rGO5 system is the largest, rGO2 is the smallest. From the analysis of the radial distribution function (RDF), it can be seen that within 3.5 angstrom, nitrobenzene molecules are prone to bond with Fe atoms on rGO5, while nonbonding outside 3.5 angstrom is relatively weak. This indicates that Fe/rGO catalyzed PhNO2 system has bonding and nonbonding, and mainly bonding. Around 3.5 angstrom, the order of RDF peak values is consistent with the diffusion coefficient and opposite of the interaction energy. This indicates that the weaker the interaction between PhNO2 and Fe atoms on rGO, the smaller the binding of nitrobenzene molecules and the easier the diffusion.