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用于去除亚甲基蓝染料的纤维素、粘土和海藻酸钠复合材料:实验与密度泛函理论研究

Cellulose, clay and sodium alginate composites for the removal of methylene blue dye: Experimental and DFT studies.

作者信息

Kausar Abida, Rehman Shafiq Ur, Khalid Farwa, Bonilla-Petriciolet Adrián, Mendoza-Castillo Didilia Ileana, Bhatti Haq Nawaz, Ibrahim Sobhy M, Iqbal Munawar

机构信息

Department of Chemistry, Government College Women University Faisalabad, Pakistan.

Department of Chemistry, University of Agriculture Faisalabad, Pakistan.

出版信息

Int J Biol Macromol. 2022 Jun 1;209(Pt A):576-585. doi: 10.1016/j.ijbiomac.2022.04.044. Epub 2022 Apr 9.

DOI:10.1016/j.ijbiomac.2022.04.044
PMID:35405153
Abstract

Cellulose/clay/sodium alginate composites were prepared and employed for the removal of methylene blue (MB) dye. Cellulose was extracted from a paper mill waste and used for composite preparation with sodium alginate (Na-Alg) and clay. MB dye removal was analyzed at different operating conditions (pH, initial concentration, temperature, composite dose). The dye was adsorbed up to 90% for an equilibrium time of 60 min at optimum level of adsorbent dose (0.05 g), temperature (30 °C) and pH (i.e., 7 and 11 for cellulose-Na-Alg and cellulose-Na-Alg-clay, respectively). Kinetics and isotherms of MB adsorption were quantified and modeled. Results showed that MB dye adsorption data followed the pseudo-first order kinetics and a statistical physics model was used to analyze the adsorption mechanism. Thermodynamic calculation revealed that the MB dye adsorption on these composites was an exothermic, spontaneous and feasible process. The composites were regenerated with HCl thus contributing to their reutilization in subsequent adsorption cycles. The DFT (density functional theory) calculations were executed to explain the interactions responsible for the adsorption of MB dye on the composites. Results revealed that the Na-Alg-cellulose composites were effective for the MB dye removal. Therefore, these composites can be considered as low-cost alternative adsorbents for the pollution remediation caused by dyes in industrial effluents.

摘要

制备了纤维素/黏土/海藻酸钠复合材料,并将其用于去除亚甲基蓝(MB)染料。纤维素从造纸厂废料中提取,用于与海藻酸钠(Na-Alg)和黏土制备复合材料。在不同操作条件(pH值、初始浓度、温度、复合材料剂量)下分析了MB染料的去除情况。在吸附剂剂量(0.05 g)、温度(30℃)和pH值(纤维素-Na-Alg为7,纤维素-Na-Alg-黏土为11)的最佳水平下,平衡时间为60分钟时,染料的吸附率高达90%。对MB吸附的动力学和等温线进行了量化和建模。结果表明,MB染料吸附数据符合准一级动力学,并使用统计物理模型分析吸附机理。热力学计算表明,MB染料在这些复合材料上的吸附是一个放热、自发且可行的过程。用盐酸对复合材料进行再生,从而有助于其在后续吸附循环中的再利用。进行了密度泛函理论(DFT)计算,以解释负责MB染料在复合材料上吸附的相互作用。结果表明,Na-Alg-纤维素复合材料对MB染料的去除有效。因此,这些复合材料可被视为用于修复工业废水中染料污染的低成本替代吸附剂。

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