Synthesis of Pyrazole Amide-Functionalized Silica for Efficient Methyl Orange Adsorption: A Combined Experimental and Theoretical Study

IF 3.7 2区化学 Q2 CHEMISTRY, APPLIED

Applied Organometallic Chemistry Pub Date : 2025-06-05 DOI:10.1002/aoc.70254

Abdellah-Anouar El Foulani, Sanae Tarhouchi, Mohammed Chafi, Rafik Saddik, Abdullah Yahya Abdullah Alzahrani, Hassane Lgaz, Said Tighadouini

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Abstract

A pyrazole amide grafted onto a silica surface was synthesized to form a new hybrid adsorbent for methyl orange (MO) removal. The synthesized hybrid adsorbent SiNL was characterized by Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), scanning electron microscopy (SEM), and Brunauer–Emmett–Teller (BET), confirming successful functionalization of the silica surface. Adsorption performance was studied using a batch method, evaluating parameters such as pH, time, initial concentration, and temperature. The MO adsorption process was best described by the pseudo-first-order kinetic model and the Redlich–Peterson isotherm model, with a maximum adsorption capacity of 133.12 mg/g achieved in 40 min at 25°C and pH 3. Thermodynamic studies revealed that the adsorption of MO is a spontaneous and exothermic process. The adsorption efficiency of SiNL remained consistently above 95% even after five adsorption–desorption cycles. Molecular dynamics simulations demonstrated the most favorable adsorption configuration of the SiNL substrate in an acidic medium for MO removal and explored the mechanisms underlying their interaction. These results confirm the suitability of SiNL for practical applications.

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吡唑酰胺功能化二氧化硅高效吸附甲基橙的实验与理论结合研究

合成了一种吡唑酰胺接枝二氧化硅表面的新型杂化吸附剂，用于甲基橙的去除。采用傅里叶变换红外光谱（FTIR）、热重分析（TGA）、x射线衍射（XRD）、扫描电镜（SEM）和布鲁诺尔-埃米特-泰勒（BET）等手段对合成的杂化吸附剂SiNL进行了表征，证实了二氧化硅表面功能化成功。通过评价pH、时间、初始浓度和温度等参数，采用间歇法研究了吸附性能。拟一级动力学模型和Redlich-Peterson等温线模型能很好地描述MO的吸附过程，在25℃、pH为3条件下，在40 min内达到133.12 mg/g的最大吸附量。热力学研究表明，MO的吸附是一个自发的放热过程。经过5次吸附-解吸循环后，SiNL的吸附效率仍保持在95%以上。分子动力学模拟证明了SiNL底物在酸性介质中对MO去除最有利的吸附构型，并探讨了它们相互作用的机制。这些结果证实了SiNL在实际应用中的适用性。

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来源期刊

Applied Organometallic Chemistry 化学-无机化学与核化学

CiteScore

7.80

自引率

10.30%

发文量

408

审稿时长

2.2 months

期刊介绍： All new compounds should be satisfactorily identified and proof of their structure given according to generally accepted standards. Structural reports, such as papers exclusively dealing with synthesis and characterization, analytical techniques, or X-ray diffraction studies of metal-organic or organometallic compounds will not be considered. The editors reserve the right to refuse without peer review any manuscript that does not comply with the aims and scope of the journal. Applied Organometallic Chemistry publishes Full Papers, Reviews, Mini Reviews and Communications of scientific research in all areas of organometallic and metal-organic chemistry involving main group metals, transition metals, lanthanides and actinides. All contributions should contain an explicit application of novel compounds, for instance in materials science, nano science, catalysis, chemical vapour deposition, metal-mediated organic synthesis, polymers, bio-organometallics, metallo-therapy, metallo-diagnostics and medicine. Reviews of books covering aspects of the fields of focus are also published.