An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations.

ABSTRACT: A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides was also evaluated. Quantum chemical and COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that graphene sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor and proton-acceptor centers are created on the graphene oxide surface, which could acquire an amphoteric character. In low-oxidized graphene oxides, H-bonding centers coexist with neutral highly polarizable π electron clouds. Deep g

SUBMITTER: Ferro VR 

PROVIDER: S-EPMC11357623 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature