Introducing GO-based 2D-platform modified via phytic acid molecules decorated by zeolite imidazole ZIF-9 MOFs for designing multi-functional polymeric anticorrosive system; DFT-D computations and experimental studies

Abstract

Recently, a wave of modern studies is devoted to estimating the effectiveness of low dimensional carbonaceous materials over polymeric composites' characteristics and pioneer researchers have concentrated to design unique composites with durable properties for specific aims. In the present study, a meso/microporous graphene-based, graphene oxide (GO), platform was proposed as a promising multifunctional filler for epoxy coating. The GO layers were modified by phytic acid molecules (Phy-rGO) and then fully decorated by ZIF-9 MOFs (ZIF-9@Phy-rGO). Detail spectroscopic tests including X-ray diffraction (XRD), Raman spectroscopy, Fourier transform infrared (FT-IR), and UltraViolet–Visible spectroscopy (UV–vis) were applied over ZIF-9@Phy-rGOs to prove successful particles' synthesis and via field emission scanning electron microscope (FE-SEM) micrographs the morphology of the nanocomposites was investigated. Besides, the phytic acid affinity for GO-based surfaces was explored by DFT-D computations.The anti-corrosion impact of the nanocomposites was explored by the polarization method/electrochemical impedance spectroscopy (EIS) technique and outcomes clarified that the mixed inhibition effect of ZIF-9@Phy-rGO particles with 71 % index of protection during 24 h of steel exposure. The FE-SEM probes verified that a uniform compact layer covered the subjected sample surface. By applying the EIS test, results displayed that the ZIF-9@Phy-rGO incorporation into epoxy coating (EC) promoted both self-healing and barrier properties. The electrochemical outcomes represented that in the case of scratched ZIF-9@Phy-rGO/EC sample the total resistance was improved by 64 % and the EC film resistance was significantly improved in the case of intact coating. Furthermore, recording only 43 % adhesion loss and 9 mm delamination diameter after incorporation of ZIF-9@Phy-rGO display the magnificent effect of the nanoparticles on the adhesion order of the composite. The computer modeling results clarified that the stabilization of phytic acid over GO(O), GO(COOH), and GO(OH) adsorbent models were accompanied by binding energies of −42.88, −51.15, and −48.08 kcal/mol, respectively. Also, the quantitative evaluation clarified that the phytic acid stabilization happened with binding energies of −36.17 ([Co(benzimidazole)3]+2) and −37.88 ([Co(benzimidazole)4]+2) kcal/mol.