Adiba A. Mahmmod , Anees A. Khadom , Abdul Amir H. Kadhum , A. Alamiery
{"title":"硝酸中作为铜缓蚀剂的喹喔啉:动力学、统计和理论研究","authors":"Adiba A. Mahmmod , Anees A. Khadom , Abdul Amir H. Kadhum , A. Alamiery","doi":"10.1016/j.cscee.2024.100836","DOIUrl":null,"url":null,"abstract":"<div><p>In the present work, quinoxaline (0.002 M) as a corrosion inhibitor for copper in 1.5 M HNO<sub>3</sub> has been investigated at different temperatures. Weight loss, regression, and density functional theory (DFT) were used in the experimental, mathematical, and quantum chemical studies, respectively. Experimental studies show that the corrosion rate of copper increases with temperature, according to the Arrhenius equation. On the other hand, the percentage of inhibitor efficiency increased as temperature decreased, approaching a maximum value of 91 % at 25 °C. Kinetic studies showed that the corrosion reaction was zero-order. Corrosion rate data was fitted to a second-order mathematical model with a 0.974 correlation coefficient. The effect of inhibitor concentration on the corrosion rate was studied at low and high levels of temperature. The corrosion rate decreases with an increase in an increase in inhibitor concentration. The adsorption on the copper surface was spontaneous and followed the Langmuir adsorption isotherm. The theoretical quantum chemical calculation was used to support the experimental study. These calculations showed that the inhibitor molecules were the donors of electrons, while the metal surface was the acceptor. In addition, Mulliken charge data showed that the negative charges of quinoxaline are mainly concentrated on the nitrogen and carbon atoms. On the other hand, all hydrogen atoms have positive charges. This indicates a lack of hydrogen bond formation with the copper surface. This extensive study not only confirms quinoxaline’s efficacy as a corrosion inhibitor but also advances our knowledge of how it interacts with copper, opening the way to the creation of more focused and effective corrosion inhibitors that follow the rules of molecular design.</p></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"10 ","pages":"Article 100836"},"PeriodicalIF":0.0000,"publicationDate":"2024-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666016424002305/pdfft?md5=bac849be6d4d6d55d1e7116a8e0b9f5f&pid=1-s2.0-S2666016424002305-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Quinoxaline as a corrosion inhibitor for copper in nitric acid: Kinetics, statistical, and theoretical investigations\",\"authors\":\"Adiba A. Mahmmod , Anees A. Khadom , Abdul Amir H. Kadhum , A. 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The corrosion rate decreases with an increase in an increase in inhibitor concentration. The adsorption on the copper surface was spontaneous and followed the Langmuir adsorption isotherm. The theoretical quantum chemical calculation was used to support the experimental study. These calculations showed that the inhibitor molecules were the donors of electrons, while the metal surface was the acceptor. In addition, Mulliken charge data showed that the negative charges of quinoxaline are mainly concentrated on the nitrogen and carbon atoms. On the other hand, all hydrogen atoms have positive charges. This indicates a lack of hydrogen bond formation with the copper surface. This extensive study not only confirms quinoxaline’s efficacy as a corrosion inhibitor but also advances our knowledge of how it interacts with copper, opening the way to the creation of more focused and effective corrosion inhibitors that follow the rules of molecular design.</p></div>\",\"PeriodicalId\":34388,\"journal\":{\"name\":\"Case Studies in Chemical and Environmental Engineering\",\"volume\":\"10 \",\"pages\":\"Article 100836\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2666016424002305/pdfft?md5=bac849be6d4d6d55d1e7116a8e0b9f5f&pid=1-s2.0-S2666016424002305-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Case Studies in Chemical and Environmental Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666016424002305\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"Environmental Science\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Case Studies in Chemical and Environmental Engineering","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666016424002305","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Environmental Science","Score":null,"Total":0}
引用次数: 0
摘要
本文研究了喹喔啉(0.002 M)在不同温度下作为铜在 1.5 M HNO3 中的缓蚀剂的作用。实验、数学和量子化学研究分别采用了失重法、回归法和密度泛函理论(DFT)。实验研究表明,根据阿伦尼乌斯方程,铜的腐蚀速率随温度升高而增加。另一方面,抑制剂效率的百分比随着温度的降低而增加,在 25 °C 时达到最大值 91%。动力学研究表明,腐蚀反应为零阶反应。腐蚀速率数据与二阶数学模型拟合,相关系数为 0.974。在低温和高温条件下,研究了抑制剂浓度对腐蚀速率的影响。腐蚀速率随着抑制剂浓度的增加而降低。铜表面的吸附是自发的,并遵循 Langmuir 吸附等温线。理论量子化学计算为实验研究提供了支持。这些计算表明,抑制剂分子是电子的供体,而金属表面则是受体。此外,Mulliken 电荷数据显示,喹喔啉的负电荷主要集中在氮原子和碳原子上。另一方面,所有氢原子都带有正电荷。这表明铜表面没有形成氢键。这项广泛的研究不仅证实了喹喔啉作为缓蚀剂的功效,还增进了我们对喹喔啉如何与铜相互作用的了解,为按照分子设计规则制造更集中、更有效的缓蚀剂开辟了道路。
Quinoxaline as a corrosion inhibitor for copper in nitric acid: Kinetics, statistical, and theoretical investigations
In the present work, quinoxaline (0.002 M) as a corrosion inhibitor for copper in 1.5 M HNO3 has been investigated at different temperatures. Weight loss, regression, and density functional theory (DFT) were used in the experimental, mathematical, and quantum chemical studies, respectively. Experimental studies show that the corrosion rate of copper increases with temperature, according to the Arrhenius equation. On the other hand, the percentage of inhibitor efficiency increased as temperature decreased, approaching a maximum value of 91 % at 25 °C. Kinetic studies showed that the corrosion reaction was zero-order. Corrosion rate data was fitted to a second-order mathematical model with a 0.974 correlation coefficient. The effect of inhibitor concentration on the corrosion rate was studied at low and high levels of temperature. The corrosion rate decreases with an increase in an increase in inhibitor concentration. The adsorption on the copper surface was spontaneous and followed the Langmuir adsorption isotherm. The theoretical quantum chemical calculation was used to support the experimental study. These calculations showed that the inhibitor molecules were the donors of electrons, while the metal surface was the acceptor. In addition, Mulliken charge data showed that the negative charges of quinoxaline are mainly concentrated on the nitrogen and carbon atoms. On the other hand, all hydrogen atoms have positive charges. This indicates a lack of hydrogen bond formation with the copper surface. This extensive study not only confirms quinoxaline’s efficacy as a corrosion inhibitor but also advances our knowledge of how it interacts with copper, opening the way to the creation of more focused and effective corrosion inhibitors that follow the rules of molecular design.