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- 저자 : Farah Hazmatulhaq (검색결과 1 건)
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Abdelkarim Chaouiki,Farah Hazmatulhaq,Da In Han,Aisha H. Al-Moubaraki,Mohamed Bakhouch,고영건 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.114 No.-
Despite the growing interest in dealing with how to control the corrosion behavior of steel alloys viaorganic corrosion inhibitors (CIs), the adsorption mechanism of CIs has remained less understood withrespect to the physical–chemical interactions as well as the self-assembly of organic coatings, whichmight be the primary sources for excellent electrochemical resistance. For this purpose, a new carbocycliccompound, namely 4-Hydroxy-3-(2-methoxybenzoyl)-2,6-bis(4-methoxylphenyl)-4-(2-methoxyphenyl)cyclohexane-1,1dicarbonitrile (PTC), was synthesized as a sustainable-green corrosion inhibitor for mildsteel (MS) in HCl solution in a bid to understand the organic-metal mechanism, the adsorption behavior,and the correlation between charge transfer phenomena and corrosion properties of PTC compound. NMR(1H and 13C) spectroscopy, electrochemical techniques and surface analysis were used to characterize andevaluate the inhibitive performance of PTC compound on the metal substrate. The electrochemical resultsrevealed that the PTC inhibitor exhibited high corrosion resistance with inhibition efficiency reaches92.86 % at 103 M due to the significant growth of organic layer sealing the micro-defects present in corrodedmetal. Furthermore, the PTC inhibitor showed good performance at all temperatures (303–333 K)studied and maintained protective ability at the maximum temperature. Then, the protective layerassembled by the adsorption of PTC inhibitor presents robust protection and reliable corrosion stability. Multi-level theoretical calculations based on density functional theory (DFT), density functional basedtight-binding (DFTB) and molecular dynamic (MD) simulations were performed to explore the corrosionprotection mechanism activated by the presence of PTC inhibitor. As a result, the PTC-surface interactionsare mainly dominated by the formation of strong covalent bonds such as N–Fe and O–Fe in the paralleladsorption geometries, in which the formation of the organic layer is consistent with improved chargetransfer behavior. Thus, the PTC molecule was preferentially adsorbed through polar functional groupsand exhibits high adsorption energy (–6.43 eV), resulting from self-assembly triggered by an organicmetalinteraction. This was confirmed experimentally by the results of electrochemical assessments,which showed that reliable and excellent barrier properties were provided for more than 72 h owingto the significant role of functional groups in the p–p interactions of adsorbed PTC molecule. Finally,the computational perspectives provide a profound explanation for the interfacial mechanism of thePTC molecule and show a good correlation with the experimental observations.
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