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Equilibrium, Thermodynamic, and Density Functional Theory Modeling Studies for the Removal of Dichromate Ions from Wastewater Using Calix[4]arene Modified Silica Resin
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-11-23 , DOI: 10.1021/acs.jced.0c00735 Ranjhan Junejo 1 , Nida Shams Jalbani 1 , Shahabuddin Memon 1 , Savas Kaya 2 , Sultan Erkan 3 , Goncagül Serdaroǧlu 4 , Ismail Murat Palabiyik 5
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-11-23 , DOI: 10.1021/acs.jced.0c00735 Ranjhan Junejo 1 , Nida Shams Jalbani 1 , Shahabuddin Memon 1 , Savas Kaya 2 , Sultan Erkan 3 , Goncagül Serdaroǧlu 4 , Ismail Murat Palabiyik 5
Affiliation
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Water is contaminated by different toxicants such as anions, cations, and organic waste products. In this regard, this study reveals the removal of Cr2O7 ions from water using calix[4]arene modified silica (CMS) resin under the optimized conditions of concentration, pH, resin dosage, and effects of temperature. During the experiments, it was noticed that the adsorption of Cr2O7 ions onto CMS resin is highly pH-dependent and has high adsorption capacity using only 25 mg of resin. The adsorption equilibrium data have been subjected to different isotherm models such as Langmuir, Freundlich, and Dubinin–Radushkevich (D-R). From the results, it has been observed that the Freundlich model is the best fit for an adsorption phenomenon as compared to the Langmuir model, while the D-R model demonstrates that the adsorption is an ion exchange type according to the values of E (kJ/mol). The thermodynamic study reveals that the values of ΔH, ΔG, and ΔS show that the adsorption process is endothermic and spontaneous. Dichromic acid (H2Cr2O7) and its conjugated base (Cr2O72– anion) were optimized at the B3LYP/LANL2DZ/6-311++G(d,p) level by using G09W software to analyze the adsorbate-adsorbent interaction mechanism. The efficiency and adsorption capacity of CMS resin have also been checked on real wastewater collected samples.
中文翻译：
用杯[4]芳烃改性硅树脂去除废水中重铬酸根离子的平衡，热力学和密度泛函理论建模研究
水被各种有毒物质污染，例如阴离子，阳离子和有机废物。在这方面，这项研究揭示了在优化的浓度，pH，树脂用量和温度影响条件下，使用杯[4]芳烃改性的二氧化硅（CMS）树脂从水中去除Cr 2 O 7离子。在实验过程中，注意到CMS上Cr 2 O 7离子的吸附树脂对pH的依赖性很高，仅使用25 mg树脂就具有很高的吸附能力。吸附平衡数据已经接受了不同的等温线模型，例如Langmuir，Freundlich和Dubinin–Radushkevich（DR）。从结果可以看出，与Langmuir模型相比，Freundlich模型最适合吸附现象，而DR模型表明根据E值（kJ / mol ）。热力学研究表明，ΔH，ΔG和ΔS的值表明吸附过程是吸热的和自发的。重铬酸（H 2 Cr 2 O 7）及其共轭碱（Cr 2 O 7 2–阴离子）通过使用G09W软件分析吸附物与吸附剂的相互作用机理，在B3LYP / LANL2DZ / 6-311 ++ G（d，p）水平上进行了优化。CMS树脂的效率和吸附能力也已在实际废水收集样品中进行了检查。
更新日期：2021-01-14
中文翻译：
用杯[4]芳烃改性硅树脂去除废水中重铬酸根离子的平衡，热力学和密度泛函理论建模研究
水被各种有毒物质污染，例如阴离子，阳离子和有机废物。在这方面，这项研究揭示了在优化的浓度，pH，树脂用量和温度影响条件下，使用杯[4]芳烃改性的二氧化硅（CMS）树脂从水中去除Cr 2 O 7离子。在实验过程中，注意到CMS上Cr 2 O 7离子的吸附树脂对pH的依赖性很高，仅使用25 mg树脂就具有很高的吸附能力。吸附平衡数据已经接受了不同的等温线模型，例如Langmuir，Freundlich和Dubinin–Radushkevich（DR）。从结果可以看出，与Langmuir模型相比，Freundlich模型最适合吸附现象，而DR模型表明根据E值（kJ / mol ）。热力学研究表明，ΔH，ΔG和ΔS的值表明吸附过程是吸热的和自发的。重铬酸（H 2 Cr 2 O 7）及其共轭碱（Cr 2 O 7 2–阴离子）通过使用G09W软件分析吸附物与吸附剂的相互作用机理，在B3LYP / LANL2DZ / 6-311 ++ G（d，p）水平上进行了优化。CMS树脂的效率和吸附能力也已在实际废水收集样品中进行了检查。
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