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首页> 外文期刊>Applied Surface Science >A combined experimental and electronic-structure quantum mechanics approach for studying the kinetics and adsorption characteristics of zinc nitrate hexahydrate corrosion inhibitor on the graphene oxide nanosheets
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A combined experimental and electronic-structure quantum mechanics approach for studying the kinetics and adsorption characteristics of zinc nitrate hexahydrate corrosion inhibitor on the graphene oxide nanosheets

机译：结合实验和电子结构量子力学方法研究六水合硝酸锌腐蚀抑制剂在氧化石墨烯纳米片上的动力学和吸附特性

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The adsorption mechanisms and kinetics of zinc cations at the graphene oxide (GO) nanosheets-water interface were studied by experimental and theoretical approaches. Results showed that adsorption of zinc cations onto GO surface forms a monolayer and obeys Langmuir isotherm. Meanwhile, the kinetics of sorption best fits with the pseudo-second-order model, suggesting that the sorption process is more than one-step. Various characterization techniques such as Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), ultraviolet-visible spectrophotometry (UV-Vis) and field emission scanning electron microscopy (FE-SEM) equipped with energy dispersive X-ray spectroscopy (EDS) were conducted to describe the mechanism of the adsorption process. EIS and polarization tests results showed that zinc cations adsorption on the GO sheets provided active corrosion inhibition on mild steel in the chloride solution. The zinc binding to GO surface was further probed from a theoretical perspective applying electronic quantum mechanics (QM) methods. Theoretical results clarified the adsorption of zinc cations onto active sites of GO sheets. The electronic-structure quantum mechanics approach revealed that zinc cation more strongly binds to the surface of GO(OH) compared with the other two mono-functionalized models namely GO(COOH) and GO(O). This finding was in good agreement with X-ray photoelectron spectroscopy (XPS) analysis.
机译：通过实验和理论方法研究了锌阳离子在氧化石墨烯（GO）-水界面上的吸附机理和动力学。结果表明，锌阳离子在GO表面的吸附形成单层，并遵守Langmuir等温线。同时，吸附动力学与拟二级模型最吻合，表明吸附过程不只是一步。各种表征技术，例如具有能量的傅立叶变换红外光谱（FTIR），热重分析（TGA），X射线衍射（XRD），紫外可见分光光度法（UV-Vis）和场发射扫描电子显微镜（FE-SEM）进行了色散X射线光谱（EDS）来描述吸附过程的机理。 EIS和极化测试结果表明，GO板上吸附的锌阳离子对氯化物溶液中的低碳钢具有积极的腐蚀抑制作用。从理论的角度，应用电子量子力学（QM）方法进一步探讨了锌与GO表面的结合。理论结果澄清了锌阳离子在GO片材活性位上的吸附。电子结构量子力学方法表明，与其他两个单功能化模型GO（COOH）和GO（O）相比，锌阳离子更牢固地结合到GO（OH）的表面。这一发现与X射线光电子能谱（XPS）分析非常吻合。

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