Quantum chemical calculation of thermodynamic parameters of iodine-ion oxidation system
Authors
Stepanov Artem Dmitrievich
Orenburg State University
Ponomareva Polina Alexandrovna
Orenburg State University
Peshkov Sergey Alekseevich
Orenburg State University
Keywords:
oxidation-extraction method, thermodynamic parameters, change in the free energy of the process, potentiometric titration
Abstract
It is relevant to use the oxidation-extraction method to extract halogens from natural waters; however, the control of the method should be carried out potentiometrically. The innovative solution presented in the article is the use of quantum chemical calculations to calculate the thermodynamic parameters of the iodide ion oxidation reaction and related processes, including interfering ones. The quantum chemical calculation was carried out in the UHF/LANDZP approximation. The main parameters for the calculation were the change in the Gibbs free energy and the EMF of the reaction. The data were analyzed by comparing theoretical data on the Purbe diagram, quantum chemical calculations and experimental results of oxidation. The obtained data can be used to predict the content of halide ions by express methods, as well as to optimize the processes of iodine extraction from aqueous solutions
Author Biographies
Stepanov Artem Dmitrievich, Orenburg State University
Junior Researcher of the Chemical Research Laboratory. ORCID: 0000-0002-9558-9799 Web of Science ResearcherID: JVZ-6720-2024
Ponomareva Polina Alexandrovna, Orenburg State University
Senior Lecturer of the Department of Chemistry. ORCID: 0000-0002-2003-3390
Peshkov Sergey Alekseevich, Orenburg State University
Associate Professor of the Department of Chemistry, Leading Researcher of the Chemical Research Laboratory, PhD in Chemistry. ORCID: 0000-0003-2953-5503 Web of Science ResearcherID: AAH-4046-2021 Scopus Author ID: 57193238246
