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Nano-scale P, Zn-codoped reduced-graphene oxide incorporated epoxy composite; synthesis, electronic-level DFT-D modeling, and anti-corrosion properties
Progress in Organic Coatings ( IF 6.5 ) Pub Date : 2021-07-12 , DOI: 10.1016/j.porgcoat.2021.106416
Navid Keshmiri 1, 2 , Parisa Najmi 1, 2 , Bahram Ramezanzadeh 1 , Mohammad Ramezanzadeh 1 , Ghasem Bahlakeh 3
Affiliation  

The great potential of the advanced nano-materials like graphene oxide as smart containers for the controlled desorption of the inhibitors and their effectiveness as dual active/passive anti-corrosive agents in the polymeric composites has been noticed in recent researches. In this work, aminotrimethylene phosphonic acid (AMP) was used with two primary purposes: a non-toxic reductant of GO and a potent chelating agent. Zinc cations were chelated with AMP on the reduced graphene oxide, forming a nanocontainer with active protection potency. The successful reduction of GO and AMP-zinc chelation were confirmed by FT-IR, Raman, TGA, and UV–visible analysis. The interactions between GO, AMP, and zinc cations were investigated by density-functional theory (DFT)-D computational modeling. The electrochemical analyses have proved the inhibitory potency of the P, Zn-codoped reduced-graphene oxide (GAZ) nanoparticle. The incorporation of the anti-corrosive nanocontainers into the epoxy coating covered the defects of the matrix significantly. It resulted in great protection of the coating after 10 weeks of coatings evaluation in the NaCl media. It was also found that a dense and protective complex of AMP and zinc cations was formed in the scratched zone of the polymeric matrix. This protective complex demonstrated the self-healing anti-corrosion potency of the fabricated nanoparticles.



中文翻译:

纳米级 P、Zn 共掺杂还原氧化石墨烯掺入环氧树脂复合材料;合成、电子级 DFT-D 建模和防腐性能

最近的研究已经注意到,像氧化石墨烯这样的先进纳米材料作为抑制剂受控解吸的智能容器的巨大潜力及其作为聚合物复合材料中双重主动/被动防腐剂的有效性已经被注意到。在这项工作中,氨基三亚甲基膦酸 (AMP) 有两个主要用途:GO 的无毒还原剂和强效螯合剂。锌阳离子与还原氧化石墨烯上的 AMP 螯合,形成具有主动保护效力的纳米容器。FT-IR、拉曼、TGA 和紫外-可见分析证实了 GO 和 AMP-锌螯合的成功减少。通过密度泛函理论研究了 GO、AMP 和锌阳离子之间的相互作用(DFT)-D 计算建模。电化学分析证明了 P、Zn 共掺杂的还原氧化石墨烯 (GAZ) 纳米颗粒的抑制效力。将防腐纳米容器掺入环氧树脂涂层显着覆盖了基体的缺陷。在 NaCl 介质中对涂层进行 10 周评估后,它对涂层产生了很好的保护。还发现在聚合物基质的划痕区形成了致密的保护性 AMP 和锌阳离子复合物。这种保护性复合物证明了所制造纳米颗粒的自修复抗腐蚀能力。

更新日期:2021-07-12
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