Photocatalytic Polyaromatic hydrocarbons (PAH) utilizing magnetic CrFe2O4 nanoparticle: Green synthesis, characterization, ab initio studies, electronic, magnetic features and water treatment application

IF 5.5 Q1 ENGINEERING, CHEMICAL Chemical Engineering Journal Advances Pub Date : 2024-07-22 DOI:10.1016/j.ceja.2024.100631
Afnan Al-Hunaiti , Asma M. Ghazzy , Nada T. Mahmoud
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Abstract

Polyaromatic hydrocarbons (PAHs) are priority pollutants due to their mutagenicity, persistence, and proven carcinogenicity. Consequently, we investigated the photooxidative degradation of prototypical toxic PAHs, namely anthracene (ANTH) and phenanthrene (PHEN), and naphthalene (NAPH) utilizing magnetic CrFe2O4 nanoparticles under visible light LED irradiation. The prepared nanoparticles, characterized by P-XRD, IR, and SEM, reveal a cubic (FCC) structure and an average particle size of 25.6 nm. On Ab initio study we employed spin polarized first-principle calculations using the Full-Potential Linearized Augmented Plane-Wave (FLAPW) method with GGA-mBJ potentials implemented in the Wien2k package to investigate the properties of CrFe2O4 spinel compound; the calculations reveal that CrFe2O4 adopts a cubic crystal structure with space group 227 (Fd-3 m), and exhibits semiconductor characteristics in both spin channels, featuring indirect band gaps of 1.12 eV (spin-up) and 0.43 eV (spin-down) at the Γ-L and K-Γ points, respectively. Furthermore, the material demonstrates ferromagnetic behavior, with a spin magnetic moment of 20 µB per unit cell. Optical spectra analysis concurs with band structure calculations, suggesting the suitability of this material for photovoltaic applications. The CrFe2O4 magnetic nanoparticles were synthesized through an eco-friendly approach using Boswellia carteri resin as a natural surfactant in an aqueous medium. Our synthesized materials exhibited excellent photocatalytic performance, leading to a rapid exponential decay of ANTH and PHEN over 3 h under visible LED light. The effect of different radical scavengers revealed the role of the percentage of active species OH, h+, and ˙O2− in the oxidation of selected PAHs. At neutral pH, the photo-degradation of PAHs (200 g L−1) by CrFe2O4 (10 mg) followed first-order kinetics and the Langmuir model (R2: 0.99). Exceptional degradation efficiencies were achieved, with ANTH exhibiting a removal efficiency of 99 %, PHEN of 90 %, and NAPH of 86 %. These results show the effectiveness of the synthesized materials as benign and environmentally friendly magnetic nanoparticles for removing carcinogenic PAHs, offering a sustainable, green, and reusable (n = 7) catalytic system to address this environmental challenge.

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利用磁性 CrFe2O4 纳米粒子光催化多芳烃 (PAH):绿色合成、表征、Ab initio 研究、电子、磁性特征和水处理应用
多芳烃(PAHs)因其致突变性、持久性和已证实的致癌性而成为重点污染物。因此,我们研究了利用磁性 CrFe2O4 纳米粒子在可见光 LED 照射下光氧化降解原型有毒多环芳烃(即蒽(ANTH)、菲(PHEN)和萘(NAPH))的方法。利用 P-XRD、IR 和 SEM 对制备的纳米粒子进行了表征,结果显示其为立方(FCC)结构,平均粒径为 25.6 nm。在 Ab initio 研究中,我们使用 Wien2k 软件包中的全电位线性化增强平面波(FLAPW)方法和 GGA-mBJ 电位进行了自旋极化第一性原理计算,以研究 CrFe2O4 尖晶石化合物的性质。12 eV(自旋上升)和 0.43 eV(自旋下降)。此外,这种材料还具有铁磁性,每个单元的自旋磁矩为 20 µB。光学光谱分析与带状结构计算结果一致,表明这种材料适用于光伏应用。CrFe2O4 磁性纳米粒子是利用乳香树脂作为天然表面活性剂,在水介质中通过环保方法合成的。我们合成的材料具有优异的光催化性能,在可见光 LED 的照射下,ANTH 和 PHEN 在 3 小时内呈指数级快速衰减。不同自由基清除剂的影响揭示了活性物种 OH、h+ 和 ˙O2- 在氧化某些多环芳烃中的作用。在中性 pH 条件下,CrFe2O4(10 毫克)对 PAHs(200 克/升)的光降解遵循一阶动力学和 Langmuir 模型(R2:0.99)。降解效率极高,其中 ANTH 的去除率为 99%,PHEN 为 90%,NAPH 为 86%。这些结果表明,合成材料作为良性、环保的磁性纳米粒子,在去除致癌多环芳烃方面非常有效,为应对这一环境挑战提供了一种可持续、绿色和可重复使用(n = 7)的催化系统。
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来源期刊
Chemical Engineering Journal Advances
Chemical Engineering Journal Advances Engineering-Industrial and Manufacturing Engineering
CiteScore
8.30
自引率
0.00%
发文量
213
审稿时长
26 days
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