Graphene oxide nanoplatforms reduction by green plant-sourced organic compounds for construction of an active anti-corrosion coating; experimental/electronic-scale DFT-D modeling studies

• Published in: Chemical engineering journal (Lausanne, Switzerland : 1996) Switzerland : 1996), 2020-10, Vol.397, p.125433, Article 125433
• Main Authors: Mohammadkhani, Rahman, Ramezanzadeh, Mohammad, Akbarzadeh, Sajjad, Bahlakeh, Ghasem, Ramezanzadeh, Bahram
• Format: Article
• Language: English
• Subjects: DFT-D modeling; Green synthesis of RGO; Hydrazine hydrate; Peganum harmala seed extract; Raman; Sustainable/bio-active compounds
• ISSN: 1385-8947; 1873-3212
• DOI: 10.1016/j.cej.2020.125433

•Peganum harmala seed extract (PHSE) include some active nitrogen-rich compounds.•PHSE acted as a green reductant of GO and provided active anti-corrosion effect.•The RGO-ESF-Zn/Epoxy showed smart self-healing anti-corrosion properties.•DFT-D modeling approach proved the interactions of Zn+2/PHSE with GO surface. In this study, the Peganum harmala seed extract (PHSE) was used as a green reducing agent of graphene oxide with high deoxygenation capability. PHSE not only acts as a reducing agent of GO due to the high amount of nitrogen-rich compounds but also plays an essential role in the particles' active anti-corrosion performance improvement. In order to add more active inhibition property, the zinc cations were doped successfully on the chemical structure of GO nanosheets, and eventually, the RGO-PHSE-Zn nanocomposite was obtained. The FT-IR results and UV–visible achievements declared that the epoxide (-C-O-C-) functional groups attached to the surface of the GO nanosheets had been successfully reduced in the presence of PHSE. The EIS analysis was also performed to assess the RGO-PHSE-Zn anti-corrosion effects in the solution phase (NaCl 3.5 wt%) and epoxy matrix. Results disclosed that through the incorporation of RGO-PHSE-Zn particles into the epoxy film, not only the barrier action but also the active self-healing anti-corrosion properties of the coating was significantly improved.