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Adsorption modeling, thermodynamics, and DFT simulation of tetracycline onto mesoporous and high-surface-area NaOH-activated macroalgae carbon
Journal of Hazardous Materials ( IF 12.2 ) Pub Date : 2021-11-29 , DOI: 10.1016/j.jhazmat.2021.127887
Manman Wei 1 , Fatma Marrakchi 1 , Chuan Yuan 2 , Xiaoxue Cheng 1 , Ding Jiang 1 , Fatemeh Fazeli Zafar 1 , Yanxia Fu 1 , Shuang Wang 1
Affiliation  

Activated carbon (ENAC) was prepared by NaOH activation, using macroalgae (Enteromorpha clathrate) as raw material. The prepared activated carbon has a large surface area (1238.491 m2 g−1) and its total pore volume and average pore size are 0.6823 cm3g−1 and 2.2038 nm, respectively. The ENAC was characterized by SEM, FTIR, BET and XPS. The effects of contact time (0–960 min), initial tetracycline (TC) concentration (50–500 mg L−1), temperature (30–50 °C) and initial pH (2–11) on TC adsorption were evaluated. The adsorption isotherm and adsorption kinetics were discussed. Results showed that the adsorption isotherm was the Langmuir model, and the adsorption process can be described by the pseudo-second-order model. The N2 adsorption–desorption isotherm was type IV, indicating that the activated carbon had mesoporous structure. Thermodynamic analysis showed that the adsorption process was endothermic and spontaneous. The maximum adsorption capacity of TC was 381.584 mg g−1. Density functional theory (DFT) was used to simulate and analyze the adsorption process, and the influence of different types of N on the adsorption was expounded. The results showed that there are electrostatic interactions, π-π interactions and hydrogen bonding between the adsorbent and TC. These results indicated that the prepared ENAC had a great application prospect in the removal of antibiotics from aqueous solution.



中文翻译:

四环素在介孔和高表面积 NaOH 活化的巨藻碳上的吸附建模、热力学和 DFT 模拟

以大型藻类(浒苔包合物)为原料,通过NaOH活化制备活性炭(ENAC) 。制备的活性炭具有较大的表面积(1238.491 m 2 g -1),其总孔容和平均孔径分别为0.6823 cm 3 g -1和2.2038 nm。ENAC通过SEM、FTIR、BET和XPS表征。接触时间 (0–960 分钟)、初始四环素 (TC) 浓度 (50–500 mg L -1 ) 的影响)、温度 (30–50 °C) 和初始 pH (2–11) 对 TC 吸附进行了评估。讨论了吸附等温线和吸附动力学。结果表明,吸附等温线为Langmuir模型,吸附过程可以用准二级模型描述。N 2吸附-解吸等温线为IV型,表明活性炭具有介孔结构。热力学分析表明吸附过程是吸热和自发的。TC的最大吸附量为381.584 mg g -1. 采用密度泛函理论(DFT)模拟分析吸附过程,阐述了不同类型N对吸附的影响。结果表明,吸附剂与TC之间存在静电相互作用、π-π相互作用和氢键作用。这些结果表明,所制备的ENAC在去除水溶液中的抗生素方面具有很大的应用前景。

更新日期:2021-12-11
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