Trifluoromethyl-functionalized zirconium-based metal-organic cage (ZrT-(CF3)2): An efficient adsorbent for salicylic acid removal

• Published in: Journal of solid state chemistry 2025-01, Vol.341, p.125098, Article 125098
• Main Authors: Li, Jian, Ma, Shuai-Bing, Wei, De-Sheng, Lan, Wan-Yi, Xu, Ting-Ting, Zhang, Yu-Teng, Lv, Nan, Li, Shuang-Bao
• Format: Article
• Language: English
• Subjects: Density functional theory; Metal-organic cage; Microwave-assisted synthesis; Salicylic acid adsorption
• ISSN: 0022-4596
• DOI: 10.1016/j.jssc.2024.125098

Herein, a novel CF3-functionalized zirconium-based metal-organic tetrahedron (ZrT-(CF3)2) was constructed based on 2.5-bis(trifluoromethyl)terephthalic acid (H2BDC-(CF3)2) ligand and trinuclear zirconocene building unit. Notably, the single crystals of ZrT-(CF3)2 was obtained under traditional solvothermal condition, while the yield and purity could be further improved by the microwave-assisted solvothermal method. Subsequently, the adsorption performance of ZrT-(CF3)2 for salicylic acid (SA) emerging contaminant was systematically evaluated, indicating a maximum adsorption capacity of 99.91 mg/g under optimal conditions. Furthermore, a possible adsorption mechanism was proposed based on experimental results and DFT simulations. A novel CF3-functionalized Zr-based metal-organic cage (ZrT-(CF3)2) was successfully synthesized and exhibited good adsorption capacity for salicylic acid. [Display omitted] •A novel CF3-functionalized zirconium-based tetrahedron (ZrT-(CF3)2) was synthesized.•Zirconium-based cage was first utilized for the adsorption of salicylic acid.•The maximum adsorption capacity of ZrT-(CF3)2 for salicylic acid can reach 99.91 mg/g.•A possible adsorption mechanism was proposed using experimental data and DFT simulations.