Experimental characterization and advanced modeling of the adsorption of Rhodamine B and Crystal Violet on new cobalt metalloporphyrin adsorbent

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-05-09 DOI:10.1016/j.poly.2025.117584

Salah Knani , Rim Salhi , Mohamed Bouzid , Juliana Machado Nascimento dos Santos , Ridha Selmi , Abdulaziz Alenazi , Khaled Awwied Alenezi , Guilherme Luiz Dotto

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Abstract

A new Co-metalloporphyrin (Co(TCIPP)) was developed and used for the adsorption of Rhodamine B (RhB) and Crystal Violet (CV). Its performance as an adsorbent was tested based on experimental and theoretical studies. Based on the predicted values of the half-saturation concentrations, the estimated adsorption energies suggested that the RhB and CV were adsorbed on the Co(TCIPP) adsorbent surface via an endothermic process. The adsorption energy distributions (AED), via the Polayni equation, provided the localized adsorption band, ranging from 5 to 30 kJ mol⁻¹ and from 7.5 to 32.5 kJ mol⁻¹ for CV and RhB, respectively, anchored on Co(TCIPP). A molecular docking calculation was also performed. The results suggested that binding affinities belong to the energy band spectrum of Crystal Violet and Rhodamine B molecules, with values of 27.6 and 25.1 kJ mol⁻¹, respectively.

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新型钴金属卟啉吸附剂吸附罗丹明B和结晶紫的实验表征及高级建模

研制了一种新型Co-金属卟啉（TCIPP），用于吸附罗丹明B （RhB）和结晶紫（CV）。通过实验和理论研究对其吸附剂性能进行了测试。根据半饱和浓度预测值估算吸附能，表明RhB和CV在Co（TCIPP）吸附剂表面是吸热吸附过程。根据Polayni方程，CV和RhB在Co（TCIPP）上的吸附能分布（AED）分别为5 ~ 30 kJ mol−1和7.5 ~ 32.5 kJ mol−1。并进行了分子对接计算。结果表明，结合亲和度属于结晶紫和罗丹明B分子的能带谱，分别为27.6和25.1 kJ mol−1。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.