新的综合实验和DFT研究,用于从水溶液中吸附唯一的亚染料或二进制阴阳性染料
Shaimaa M Ibrahim1, Nouf F Al-Harby2, Sahar A El-Molla3
1Department of Chemistry, Faculty of Education, Ain Shams University, Roxy, Cairo, 11711, Egypt. shimaaabdelaal@edu.asu.edu.eg.
Scientific reports
|June 26, 2024
概括
这项研究表明,氧化 (Al2O3) 有效地从废水中去除马克西隆蓝GRL (MxB) 和马拉绿 (MG) 染料. 在Al2O3上进行的联合染料吸附在能源上是有利的,并且效率很高.
科学领域:
- 环境化学环境化学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 像马克西隆蓝GRL (MxB) 和马六合绿 (MG) 这样的合成染料由于其复杂的芳香结构,是重要的水污染物.
- 使用氧化 (Al2O3) 等材料的吸附是从工业废水中去除这些有毒染料污染物的有希望的方法.
研究的目的:
- 研究单个MxB染料和MxB和MG染料混合物对Al2O3.3的吸附机制.
- 将实验吸附结果与使用DFT-B3LYP/6-31G (d,P) 理论水平的理论模拟进行比较.
- 评估Al2O3染料复合物的摄影应用潜力.
主要方法:
- 在不同的条件下 (度,pH,吸附剂剂量,时间) 使用γ-Al2O3进行MxB染料去除的实验吸附研究.
- 使用密度函数理论 (DFT) 进行理论模拟,以优化染料-吸收物几何,并分析相互作用.
- 动力学和同热学研究以确定吸附行为 (伪二级,弗洛伊德利希模型).
- 对非线性光学 (NLO) 属性的评估,用于潜在的照片应用.
主要成果:
- 通过几何优化证实了MxB和MG染料对Al2O3表面的物理吸附.
- 确定了MxB染料去除的最佳条件 (>98%吸收):100ppm染料,pH10,0.05g吸附剂和20分钟的平衡时间.
- 吸附过程遵循伪二次动力学和弗洛伊德利希等温模型.
- 二进制MG-Al2O3-MxB复合体表现出有希望的非线性光学特性,并且在能量方面比单色剂吸附更有利.
结论:
- γ-Al2O3 是一种有效的吸附剂,用于从废水中去除MxB和MG染料,在最佳条件下实现高去除效率.
- 在Al2O3上MxB和MG染料的联合吸附在能量上是有利的,并显示出先进的光应用的潜力.
- DFT模拟为染料与Al2O3表面之间的相互作用机制提供了宝贵的见解.
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