Kinetics and molecular structure of the binding process between coal-based fulvic acid and zinc ions
Zhang Y. Chen X. Gong G. Liu W. Chu M. Zhou J. Zarebska K. Kuttybaevna K.M. Toleukhanuly Y.B.
October 2024Elsevier Ltd
Journal of Environmental Chemical Engineering
2024#12Issue 5
The fulvic acid (FA) extracted by lignite oxygenolysis contains a variety of reactive functional groups that leading to trace element zinc (Zn) can be chelated at these sites, and has great potential in life science and environmental remediation. The interaction mechanism of FA with Zn ions (Zn(II)) was studied by reaction kinetics. Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) were applied in products characterization. The three-dimensional molecular structures of the zinc fulvate (FA-Zn) were explored by using quantum chemical calculations. The results show that the chelation reaction of FA with Zn(II) had pseudo-second-order reaction kinetics; the carboxyl, hydroxyl, carbonyl, amino and mercapto groups in FA act as monodentate or multidentate ligands to form chelates with Zn(II). The molecular structure formation of FA-Zn was related to its specific functional group binding sites and binding energy. when FA bound Zn(II) intramolecularly, the model was most stable when the ortho-dicarboxylic acid site was bound, the minimum energy of this model was −4095.9342 a.u. and the bond lengths were 1.87 Å and1.86 Å; when FA bound Zn(II) intermolecularly, among the models without water, the model with carbonyl and phenolic hydroxyl sites binding was the most stable, the minimum energy of this model was −6108.2298 a.u. and the bond lengths were 1.97 Å and1.89 Å; when Zn(II) was combined with two water molecules, the model with binding at the amino site was the most stable, the minimum energy of this model was −6261.0946 a.u. and the bond lengths were 1.93 Å and 2.04 Å.
Fulvic acid , Kinetic mechanism , Molecular structure , Zinc fulvate
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Key Laboratory of Coal Processing & Efficient Utilization, Ministry of Education, Xuzhou, 221116, China
School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, 221116, China
School of Chemical & Environmental Engineering, China University of Mining & Technology Beijing, Beijing, 100083, China
College of Materials Science and Engineering, Nanjing Forestry University, Nanjing, 210037, China
Faculty of Environmental Engineering, Geomatics and Renewable Energy, Kielce University of Technology, Kielce, 25-314, Poland
LLP “Institute of Coal Chemistry and Technology”, Astana, 010010, Kazakhstan
Key Laboratory of Coal Processing & Efficient Utilization
School of Chemical Engineering & Technology
School of Chemical & Environmental Engineering
College of Materials Science and Engineering
Faculty of Environmental Engineering
LLP “Institute of Coal Chemistry and Technology”
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