BF2 complexes of pyridyl-isoindoline-1-ones as an efficient corrosion inhibitor for mild steel in 1 M HCl and the application for surgical instruments anticorrosion

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-06-12 DOI:10.1002/qua.27436
Mei Liu, Weiqiang Chen
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Abstract

In this study, BF2 complexes of pyridyl-isoindoline-1-ones (BPIO) has been firstly designed and investigated as an excellent corrosion inhibitor for the mild steel in 1 M HCl. The corrosion protection properties of BPIO were studied by using a series of experiments. The results indicated BPIO has excellent inhibition performance, and inhibition efficiency of BPIO reached up to 96.6%. The effects of immersion temperature and time were investigated by weight loss experiments to evaluate the stability of adsorbed BPIO film in protecting steel surface. Based on potentiodynamic polarization studies, BPIO acted as one mixed-type corrosion inhibitor with predominant anodic effectiveness, and its adsorption on the mild steel follows the Langmuir adsorption isotherm. The values of ΔGads suggested the adsorption of BPIO on the mild steel surface was through a combination of chemisorption and physisorption. The adsorption of BPIO molecules on the steel surface was further identified by the techniques of scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The quantum chemical calculations based on density functional theory (DFT) and molecular dynamics (MD) simulations were used to optimize the BPIO molecular structure and investigate the inhibitive properties on the theoretical level, which agreed well with the experimental results. Besides, BPIO has been used for the development of water soluble metal antirusting agent.

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吡啶基-异吲哚啉-1-酮的 BF2 复合物作为低碳钢在 1 M HCl 中的高效缓蚀剂及其在手术器械防腐中的应用
本研究首次设计并研究了吡啶基-异吲哚啉-1-酮的 BF2 复合物(BPIO),将其作为 1 M HCl 溶液中低碳钢的优良缓蚀剂。通过一系列实验研究了 BPIO 的缓蚀性能。结果表明,BPIO 具有优异的缓蚀性能,其缓蚀效率高达 96.6%。通过失重实验研究了浸泡温度和时间对吸附 BPIO 膜保护钢铁表面稳定性的影响。根据电位极化研究,BPIO 是一种混合型缓蚀剂,其阳极效应占主导地位,在低碳钢上的吸附遵循 Langmuir 吸附等温线。ΔGads值表明,BPIO在低碳钢表面的吸附是通过化学吸附和物理吸附相结合的方式进行的。扫描电子显微镜(SEM)和 X 射线光电子能谱(XPS)技术进一步确定了 BPIO 分子在钢表面的吸附情况。基于密度泛函理论(DFT)和分子动力学(MD)模拟的量子化学计算从理论层面优化了 BPIO 分子结构并研究了其抑制性能,结果与实验结果吻合。此外,BPIO 还被用于开发水溶性金属防锈剂。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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