目前的研究全面调查了使用阿尔及利亚高岭石粘土对废水中铬(Cr(III))的吸附行为。通过一系列分析方法广泛表征了高岭石粘土的结构和纹理特性,包括XRD,FTIR,SEM-EDS,XPS,激光粒度测定,N2吸附等温线,和TGA-DTA。还评估零电荷点和ζ电位。铬吸附在五分钟内达到平衡,在pH为5时达到最大去除率99%。使用Langmuir对吸附平衡进行建模,Freundlich,Temkin,埃洛维奇,和Dubinin-Radushkevitch方程,Langmuir等温线准确描述了吸附过程,对Cr(III)的最大吸附容量为8.422mg/g。热力学参数表明Cr(III)吸附的自发和吸热性质,活化能为26.665kJ/mol,表明扩散在吸附过程中的重要性。此外,先进的DFT计算,包括COSMO-RS,分子轨道,IGM,RDG,和QTAIM分析,是为了阐明吸附的性质,揭示了Cr(III)离子与高岭石表面之间的强结合相互作用。理论和实验数据的整合不仅增强了对使用高岭石去除Cr(III)的理解,而且证明了这种粘土吸附剂用于废水处理的有效性。此外,本研究强调了经验研究和计算模型在阐明复杂吸附过程中的协同应用。
The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of analytical methods, including XRD, FTIR, SEM-EDS, XPS, laser granulometry, N2 adsorption isotherm, and TGA-DTA. The point of zero charge and zeta potential are also assessed. Chromium adsorption reached equilibrium within five minutes, achieving a maximum removal rate of 99% at pH 5. Adsorption equilibrium is modeled using the Langmuir, Freundlich, Temkin, Elovich, and Dubinin-Radushkevitch equations, with the Langmuir isotherm accurately describing the adsorption process and yielding a maximum adsorption capacity of 8.422 mg/g for Cr(III). Thermodynamic parameters suggest the spontaneous and endothermic nature of Cr(III) sorption, with an activation energy of 26.665 kJ/mol, indicating the importance of diffusion in the sorption process. Furthermore, advanced DFT computations, including COSMO-RS, molecular orbitals, IGM, RDG, and QTAIM analyses, are conducted to elucidate the nature of adsorption, revealing strong binding interactions between Cr(III) ions and the kaolinite surface. The integration of theoretical and experimental data not only enhances the understanding of Cr(III) removal using kaolinite but also demonstrates the effectiveness of this clay adsorbent for wastewater treatment. Furthermore, this study highlights the synergistic application of empirical research and computational modeling in elucidating complex adsorption processes.