Synthesis and characterization of avocado pit activated carbon-incorporated chitosan composite beads for harnessing methylene blue adsorption: DFT insights and box-behnken design optimization

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2025-04-30 DOI:10.1016/j.jtice.2025.106142

Soukaina El Bourachdi , Abdelhay El Amri , Ali Raza Ayub , Fatima Moussaoui , Yassine Rakcho , Faiçal El Ouadrhiri , Abderrazzak Adachi , Taoufiq Bouzid , José Alberto Herrera-Melián , Amal Lahkimi

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Abstract

Background

Methylene blue (MB), a toxic dye in industrial wastewater, requires efficient removal methods due to its environmental and health risks. This study uses activated carbon derived from avocado pits, modified with chitosan to form the CS@ACAP composite, to enhance adsorption. The research focuses on optimizing the synthesis, evaluating adsorption efficiency, and exploring the adsorption mechanisms through experimental and theoretical analyses.

Methods

Activated carbon was synthesized and optimized using the Box-Behnken design, considering key parameters such as sulfuric acid concentration, activation time, and temperature. The material was then modified with chitosan to create the CS@ACAP composite. Both materials were characterized using FTIR, SEM, XRD, BET, pHpzc, and EDS analyses. Adsorption experiments were performed under varying conditions pH (2–10), contact time (10–180 min), adsorbent mass (0.02–0.14 g) to determine the maximum adsorption capacity (qmax). Isotherm and thermodynamic models, along with DFT simulations, were used to analyze the adsorption behavior and provide molecular-level insights into methylene blue interactions with the materials.

Significant Findings

The CS@ACAP composite exhibited a higher adsorption capacity (81.0 mg/g) compared to activated carbon (40.2 mg/g). Activated carbon achieved optimal adsorption at pH 10, with 160 min and 0.12 g of adsorbent, while CS@ACAP required only 110 min and 0.08 g. Both materials followed the Langmuir model in isotherm studies. Thermodynamic analysis showed exothermic adsorption on activated carbon and endothermic adsorption on CS@ACAP. DFT simulations confirmed stronger MB interactions with CS@ACAP, underscoring its potential as an efficient adsorbent. These findings position CS@ACAP as a promising, eco-friendly material for wastewater treatment.

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牛油果核活性炭-壳聚糖复合微球吸附亚甲基蓝的合成与表征：DFT分析与盒本肯设计优化

亚甲基蓝（MB）是工业废水中的一种有毒染料，由于其对环境和健康的危害，需要有效的去除方法。本研究采用牛油果核提取的活性炭，经壳聚糖改性，形成CS@ACAP复合材料，以增强吸附。研究重点是通过实验和理论分析，优化合成工艺，评价吸附效率，探索吸附机理。方法采用Box-Behnken设计，综合考虑硫酸浓度、活化时间、温度等关键参数，对活性炭进行合成和优化。然后用壳聚糖对该材料进行改性，制成CS@ACAP复合材料。采用FTIR、SEM、XRD、BET、pHpzc、EDS等对两种材料进行了表征。在pH（2-10）、接触时间（10-180 min）、吸附剂质量（0.02-0.14 g）等不同条件下进行吸附实验，确定最大吸附量（qmax）。采用等温线和热力学模型以及DFT模拟来分析吸附行为，并提供亚甲基蓝与材料相互作用的分子水平见解。与活性炭（40.2 mg/g）相比，CS@ACAP复合材料表现出更高的吸附能力（81.0 mg/g）。活性炭在pH值为10时吸附效果最佳，吸附时间为160 min，吸附剂用量为0.12 g，而CS@ACAP吸附时间为110 min，吸附剂用量为0.08 g。在等温线研究中，这两种材料都遵循Langmuir模型。热力学分析表明，活性炭上有放热吸附，CS@ACAP上有吸热吸附。DFT模拟证实了MB与CS@ACAP之间更强的相互作用，强调了其作为高效吸附剂的潜力。这些发现将CS@ACAP定位为一种有前途的环保废水处理材料。

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来源期刊

Journal of the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.