Electrochemical and theoretical investigation on the behavior of the Co2+ ion in three eutectic solvents

Lucas Lima Bezerra; Francisco Gilvane Sampaio Oliveira; Luis Paulo Mourão Dos Santos; Hosiberto Batista de Sant'Ana; Filipe Xavier Feitosa; Adriana Nunes Correia; Walther Schwarzacher; Emmanuel Silva Marinho; Pedro de Lima-Neto; Norberto de Kássio Vieira Monteiro

doi:10.1016/j.jmgm.2022.108137

Electrochemical and theoretical investigation on the behavior of the Co²⁺ ion in three eutectic solvents

J Mol Graph Model. 2022 May:112:108137. doi: 10.1016/j.jmgm.2022.108137. Epub 2022 Jan 20.

Affiliations

¹ Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Campus do Pici, Bloco 940, 60440-900, Fortaleza, CE, Brazil.
² Pós-Graduação em Engenharia e Ciências de Materiais, Centro de Tecnologia, Universidade Federal do Ceará, Campus do Pici, Bloco 729, 60440-900, Fortaleza, CE, Brazil.
³ Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Campus do Pici, Bloco 940, 60440-900, Fortaleza, CE, Brazil; Pós-Graduação em Engenharia e Ciências de Materiais, Centro de Tecnologia, Universidade Federal do Ceará, Campus do Pici, Bloco 729, 60440-900, Fortaleza, CE, Brazil.
⁴ Departamento de Engenharia Química, Centro de Tecnologia, Universidade Federal do Ceará, Campus do Pici, 60455-760, Fortaleza, CE, Brazil.
⁵ H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, United Kingdom.
⁶ Departamento de Química, FAFIDAM, Universidade Estadual do Ceará, Campus do Limoeiro do Norte, 62930-000, Limoeiro do Norte, CE, Brazil.
⁷ Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Campus do Pici, Bloco 940, 60440-900, Fortaleza, CE, Brazil. Electronic address: norbertokv@ufc.br.

PMID: 35078117
DOI: 10.1016/j.jmgm.2022.108137

Abstract

Deep eutectic solvents (DESs) have many advantages, making them a promising alternative in replacing ionic liquids and organic solvents. Besides, DESs have received much prominence due to their diverse applications: Electrodeposition of metals, organic synthesis, gas adsorption, and biodiesel production. Therefore, this work analyzed the effect of the temperature increase (298 K-353 K) on the behavior of the Co²⁺ ions in three eutectic solvents through electrochemical techniques and computational simulations. From the electrochemical analysis realized, the increase in temperature caused a reduction in specific mass and an increase in the diffusion coefficient. Besides, the activation energy values were of 15.3, 29.9, and 55.2 kJ mol^-1 for 1ChCl:2 EG, 1ChCl:2U, and 1ChCl:2G, respectively. The computational simulations indicate that the increased temperature effect caused the replacement of HBD molecules by anions chloride around Co²⁺ ions for the SDW1 and SDW3 systems between the temperatures of 298 K-353 K, except for the SDW2 system that the replaced occurred in the interval of 313 K-353 K. Besides, the increase of temperature occasioned the increase of strength for Co-Cl interaction and weakened the interactions between the Co²⁺ ions with the oxygen of HBD molecules.

Keywords: Cobalt; Computational simulations; Deep eutectic solvents; Electrochemical techniques.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Anions
Ionic Liquids* / chemistry
Metals
Solvents / chemistry

Substances

Anions
Ionic Liquids
Metals
Solvents