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功能化富含木质素的豚草生物炭对水中铅和镉的高效吸附:结合实验、密度泛函理论计算和态密度投影

Efficient adsorption of Pb and Cd in water by functionalized lignin-rich ragweed biochar: Combining experiments, DFT calculation, and projected density of states.

作者信息

Bian Pengyang, Wang Mengyue, Shao Qinqin

机构信息

School of Environmental and Municipal Engineering, North China University of Water Resources and Electric Power, Zhengzhou 450046, PR China; College of Natural Resources and Environment, Northwest A&F University, Yangling, Shaanxi 712100, PR China.

School of Environmental and Municipal Engineering, North China University of Water Resources and Electric Power, Zhengzhou 450046, PR China.

出版信息

Int J Biol Macromol. 2025 Jul;318(Pt 4):145138. doi: 10.1016/j.ijbiomac.2025.145138. Epub 2025 Jun 10.

DOI:10.1016/j.ijbiomac.2025.145138
PMID:40499879
Abstract

This study utilized ragweed rich in lignin as raw material, along with cost-effective magnesium chloride hexahydrate (MgCl·6HO) and potassium citrate (KCHO) as modifiers, to create a functionalized biochar material (FBC) containing magnesium oxide (MgO). This FBC removed cadmium (Cd) and lead (Pb) from aqueous solutions. The findings indicated that FBC, compared to the original biochar (BC), had a greater specific surface area and larger pore volume, thus facilitating the loading of a significant amount of MgO particles onto FBC. The maximum adsorption capacities via ion exchange, complexation, and precipitation of FBC for Pb and Cd were 1624.96 mg·g and 479.87 mg·g, surpassing the performance of other reported adsorbents. DFT calculation demonstrated that the oxygen center was the most solid adsorption site during the adsorption process for both Pb and Cd on FBC. Moreover, the projected density of states (PDOS) analysis indicated that the hybridization strength between Pb and MgO was better than that between Cd and MgO, accounting for the higher adsorption capacity of FBC for absorbing Pb compared to absorbing Cd. This study offered a valuable reference for effectively removing Pb and Cd in water.

摘要

本研究以富含木质素的豚草为原料,以经济高效的六水合氯化镁(MgCl₂·6H₂O)和柠檬酸钾(K₃C₆H₅O₇)作为改性剂,制备了一种含氧化镁(MgO)的功能化生物炭材料(FBC)。该FBC用于去除水溶液中的镉(Cd)和铅(Pb)。研究结果表明,与原始生物炭(BC)相比,FBC具有更大的比表面积和更大的孔体积,从而有利于在FBC上负载大量MgO颗粒。FBC通过离子交换、络合和沉淀对Pb和Cd的最大吸附容量分别为1624.96 mg·g⁻¹和479.87 mg·g⁻¹,超过了其他已报道吸附剂的性能。密度泛函理论(DFT)计算表明,在FBC对Pb和Cd的吸附过程中,氧中心是最牢固的吸附位点。此外,态密度投影(PDOS)分析表明,Pb与MgO之间的杂化强度优于Cd与MgO之间的杂化强度,这解释了FBC对Pb的吸附容量高于对Cd的吸附容量。本研究为有效去除水中的Pb和Cd提供了有价值的参考。

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