Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.

IF 3.4 4区环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES

International Journal of Phytoremediation Pub Date : 2025-07-21 DOI:10.1080/15226514.2025.2530025

Rebecca López-Márquez, Hugo Saldarriaga-Noreña, Cercis Morera-Boado, Dalia Lizeth Cobarrubias-Escamilla, Arquímidez Tolentino-Rojas, María Luisa García-Betancourt

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Abstract

This study aimed to remove a mixture of the EPA's 16 priority pollutant polycyclic aromatic hydrocarbons (PAHs) using sugarcane bagasse as an adsorbent. Initially, the bagasse fibers were characterized by scanning electron microscopy and energy-dispersive spectroscopy for elemental analysis, Fourier transform infrared spectroscopy, and Brunauer-Emmett-Teller (BET). The highest loading capacity was observed for PAHs with two to three aromatic rings. Meanwhile, the highest removal percentages occurred at the highest concentration level in a contact time of approximately 40 min. Adsorption equilibrium data fitted well to the Temkin and Elovich isotherm models, suggesting a multilayer chemical adsorption process. Additionally, Density Functional Theory (DFT) revealed that the primary adsorption mechanisms of PAHs onto bagasse were driven by van der Waals forces, π-π stacking, and hydrogen bond interactions, with lignin facilitating adsorption through its encapsulating behavior.

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蔗渣对水中多环芳烃的去除：用理论计算解释可能的吸附机理。

本研究旨在利用甘蔗渣作为吸附剂去除美国环保局16种重点污染物多环芳烃（PAHs）的混合物。首先，通过扫描电子显微镜和能量色散光谱进行元素分析，傅里叶变换红外光谱和布鲁诺尔-埃米特-泰勒（BET）对甘蔗渣纤维进行了表征。含2 ~ 3个芳烃环的多环芳烃负载能力最强。同时，在接触时间约为40 min的最高浓度下，去除率最高。吸附平衡数据与Temkin和Elovich等温线模型拟合良好，表明存在多层化学吸附过程。此外，密度泛函理论（DFT）揭示了甘蔗渣吸附多环芳烃的主要机制是范德华力、π-π堆积和氢键相互作用，木质素通过其包封行为促进了吸附。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Phytoremediation 环境科学-环境科学

CiteScore

7.60

自引率

5.40%

发文量

145

审稿时长

3.4 months

期刊介绍： The International Journal of Phytoremediation (IJP) is the first journal devoted to the publication of laboratory and field research describing the use of plant systems to solve environmental problems by enabling the remediation of soil, water, and air quality and by restoring ecosystem services in managed landscapes. Traditional phytoremediation has largely focused on soil and groundwater clean-up of hazardous contaminants. Phytotechnology expands this umbrella to include many of the natural resource management challenges we face in cities, on farms, and other landscapes more integrated with daily public activities. Wetlands that treat wastewater, rain gardens that treat stormwater, poplar tree plantings that contain pollutants, urban tree canopies that treat air pollution, and specialized plants that treat decommissioned mine sites are just a few examples of phytotechnologies.