Application of pyrrolidinomethylcalix[4]arene coated silica adsorbent for the removal of Chicago sky blue 6B dye from water samples: Equilibrium and computational modelling studies

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Supramolecular Chemistry Pub Date : 2021-10-03 DOI:10.1080/10610278.2022.2134016

Ranjhan Junejo, Nida Shams Jalbani, S. Kaya, S. Erkan, E. Ebenso

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Abstract

ABSTRACT In this study, silica surface has been coated using pyrrolidinomethylcalix[4]arene through the chemical modification of silanol groups. The pyrrolidinomethylcalix[4]arene-coated silica (PCS) adsorbent was characterized using the Fourier transform infrared and scanning electron microscopic technique. The adsorptive removal efficiency of PCS adsorbent was checked through batch studies with various effective parameters such adsorbent dose, pH, and temperature. During experiments, it has been observed that maximum adsorption was achieved in acidic to neutral pH and 25 mg.L−1 of PCS dose, while the kinetic models demonstrates that the pseudo 2nd order equation was the best fit (R2 0.99). The thermodynamic experiments described that the reaction is exothermic and spontaneous. Furthermore, equilibrium models were applied on experimental data and it has been noticed that the equilibrium data was best-fitted with Langmuir isotherm model (R2 0.99). The DFT analysis of dye molecule is helpful to examine the chemical interaction sites of absorbent and adsorbent using B3LYP/LANL2DZ/6-311++G (d,p) level using G09W software. Graphical Abstract

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吡咯烷二甲基萼[4]芳烃包覆二氧化硅吸附剂在去除水样中芝加哥天蓝6B染料中的应用:平衡和计算模型研究

摘要本研究通过对硅醇基进行化学修饰，将吡咯烷二甲基杯[4]芳烃包覆在二氧化硅表面。采用傅里叶变换红外和扫描电镜技术对吡咯烷二甲基杯芳烃包覆二氧化硅(PCS)吸附剂进行了表征。通过对PCS吸附剂剂量、pH、温度等不同有效参数的批量研究，考察了PCS吸附剂的吸附去除效果。在实验中，观察到在酸性到中性pH值和25mg时吸附量最大。L−1，而动力学模型表明伪二阶方程拟合最佳(R2 0.99)。热力学实验表明该反应是自发的放热反应。利用平衡模型对实验数据进行拟合，发现平衡数据最适合Langmuir等温线模型(R2 0.99)。利用G09W软件采用B3LYP/LANL2DZ/6-311++G (d,p)水平对染料分子进行DFT分析，有助于检测吸收剂和吸附剂的化学相互作用位点。图形抽象

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来源期刊

Supramolecular Chemistry 化学-化学综合

CiteScore

3.60

自引率

3.00%

发文量

审稿时长

2.7 months

期刊介绍： Supramolecular Chemistry welcomes manuscripts from the fields and sub-disciplines related to supramolecular chemistry and non-covalent interactions. From host-guest chemistry, self-assembly and systems chemistry, through materials chemistry and biochemical systems, we interpret supramolecular chemistry in the broadest possible sense. Interdisciplinary manuscripts are particularly encouraged. Manuscript types include: high priority communications; full papers; reviews, and; Methods papers, techniques tutorials highlighting procedures and technologies that are important to the field. We aim to publish papers in a timely fashion and as soon as a paper has been accepted and typeset it will be published in electronic form on the Latest articles section of the website. The two most important review criteria are that the paper presents high-quality work that fits generally into the broad spectrum of activities in the supramolecular chemistry field. Under normal circumstances, Supramolecular Chemistry does not consider manuscripts that would be more suitable in a highly specialized journal. This includes, but is not limited to, those based mostly or exclusively on topics such as solid state/X-ray structures, computational chemistry, or electrochemistry. . The two most important review criteria are that the paper presents high-quality work that fits generally into the broad spectrum of activities in the supramolecular chemistry field.