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

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^*

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article (Academic Journal) › peer-review

7 Citations (Scopus)

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.

Original language	English
Article number	108137
Journal	Journal of Molecular Graphics and Modelling
Volume	112
Early online date	20 Jan 2022
DOIs	https://doi.org/10.1016/j.jmgm.2022.108137
Publication status	Published - 1 May 2022

Bibliographical note

Funding Information:
The authors thank the financial support given by the following Brazilian funding agencies: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológica (FUNCAP). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6, 304152/2018-8, Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6, 405596/2018-0. Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Ceará (UFC) by computational resources offered.

Funding Information:
The authors thank the financial support given by the following Brazilian funding agencies: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior ( CAPES ), Conselho Nacional de Desenvolvimento Científico e Tecnológico ( CNPq ) and Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológica ( FUNCAP ). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6 , 304152/2018-8 , Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6 , 405596/2018-0 . Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Ceará (UFC) by computational resources offered.

Publisher Copyright:
© 2022

Keywords

Cobalt
Computational simulations
Deep eutectic solvents
Electrochemical techniques

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Cite this

Bezerra, L. L., Oliveira, F. G. S., dos Santos, L. P. M., de Sant'Ana, H. B., Feitosa, F. X., Correia, A. N., Schwarzacher, W., Marinho, E. S., de Lima-Neto, P., & Monteiro, N. D. K. V. (2022). Electrochemical and theoretical investigation on the behavior of the Co²⁺ ion in three eutectic solvents. Journal of Molecular Graphics and Modelling, 112, Article 108137. https://doi.org/10.1016/j.jmgm.2022.108137

@article{b88c284b7c834e2ab71cfa26a4f3e891,

title = "Electrochemical and theoretical investigation on the behavior of the Co2+ ion in three eutectic solvents",

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",

author = "Bezerra, \{Lucas Lima\} and Oliveira, \{Francisco Gilvane Sampaio\} and \{dos Santos\}, \{Luis Paulo Mour{\~a}o\} and \{de Sant'Ana\}, \{Hosiberto Batista\} and Feitosa, \{Filipe Xavier\} and Correia, \{Adriana Nunes\} and Walther Schwarzacher and Marinho, \{Emmanuel Silva\} and \{de Lima-Neto\}, Pedro and Monteiro, \{Norberto de K{\'a}ssio Vieira\}",

note = "Funding Information: The authors thank the financial support given by the following Brazilian funding agencies: Coordena{\c c}{\~a}o de Aperfei{\c c}oamento de Pessoal de N{\'i}vel Superior (CAPES), Conselho Nacional de Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gico (CNPq) and Funda{\c c}{\~a}o Cearense de Apoio ao Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gica (FUNCAP). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6, 304152/2018-8, Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6, 405596/2018-0. Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Cear{\'a} (UFC) by computational resources offered. Funding Information: The authors thank the financial support given by the following Brazilian funding agencies: Coordena{\c c}{\~a}o de Aperfei{\c c}oamento de Pessoal de N{\'i}vel Superior ( CAPES ), Conselho Nacional de Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gico ( CNPq ) and Funda{\c c}{\~a}o Cearense de Apoio ao Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gica ( FUNCAP ). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6 , 304152/2018-8 , Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6 , 405596/2018-0 . Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Cear{\'a} (UFC) by computational resources offered. Publisher Copyright: {\textcopyright} 2022",

year = "2022",

month = may,

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doi = "10.1016/j.jmgm.2022.108137",

language = "English",

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Bezerra, LL, Oliveira, FGS, dos Santos, LPM, de Sant'Ana, HB, Feitosa, FX, Correia, AN, Schwarzacher, W, Marinho, ES, de Lima-Neto, P & Monteiro, NDKV 2022, 'Electrochemical and theoretical investigation on the behavior of the Co²⁺ ion in three eutectic solvents', Journal of Molecular Graphics and Modelling, vol. 112, 108137. https://doi.org/10.1016/j.jmgm.2022.108137

TY - JOUR

T1 - Electrochemical and theoretical investigation on the behavior of the Co2+ ion in three eutectic solvents

AU - Bezerra, Lucas Lima

AU - Oliveira, Francisco Gilvane Sampaio

AU - dos Santos, Luis Paulo Mourão

AU - de Sant'Ana, Hosiberto Batista

AU - Feitosa, Filipe Xavier

AU - Correia, Adriana Nunes

AU - Schwarzacher, Walther

AU - Marinho, Emmanuel Silva

AU - de Lima-Neto, Pedro

AU - Monteiro, Norberto de Kássio Vieira

N1 - Funding Information: The authors thank the financial support given by the following Brazilian funding agencies: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológica (FUNCAP). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6, 304152/2018-8, Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6, 405596/2018-0. Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Ceará (UFC) by computational resources offered. Funding Information: The authors thank the financial support given by the following Brazilian funding agencies: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior ( CAPES ), Conselho Nacional de Desenvolvimento Científico e Tecnológico ( CNPq ) and Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológica ( FUNCAP ). Pedro de Lima-Neto and Adriana N. Correia thank the financial support received from CNPq projects: 408626/2018-6 , 304152/2018-8 , Adriana N. Correia thanks the financial support received from CNPq projects: 305136/2018-6 , 405596/2018-0 . Lucas. L. Bezerra, Francisco G. S. Oliveira and Luis P. M. dos Santos thank CAPES for their scholarship. The authors are grateful to the Centro Nacional de Processamento de Alto Desempenho (CENAPAD) of the Federal University of Ceará (UFC) by computational resources offered. Publisher Copyright: © 2022

PY - 2022/5/1

Y1 - 2022/5/1

N2 - 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.

AB - 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.

KW - Cobalt

KW - Computational simulations

KW - Deep eutectic solvents

KW - Electrochemical techniques

UR - https://www.scopus.com/pages/publications/85123176958

U2 - 10.1016/j.jmgm.2022.108137

DO - 10.1016/j.jmgm.2022.108137

M3 - Article (Academic Journal)

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AN - SCOPUS:85123176958

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VL - 112

JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

M1 - 108137

ER -