TY - JOUR
T1 - Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors
AU - Hernández-Bravo, Raiza
AU - Miranda, Alma D.
AU - Parra, José G.
AU - Alvarado-Orozco, Juan M.
AU - Domínguez-Esquivel, José M.
AU - Mujica, Vladimiro
N1 - Funding Information:
The authors are grateful to the Instituto Mexicano del Petróleo ( IMP ) by providing facilities. This work was supported by Sectorial CONACYT-SENER-HIDROCARBUROS project 177007 ( Y.61006 ): “Recuperación de aceite matricial y mejoramiento de la densidad (API) de crudos pesados y extrapesados, mediante el hidroprocesamiento in-situ” and project 280158 (Y.61069) “Mejoramiento de Crudo: Tecnología de Hidroprocesamiento in situ en arenas y carbonatos”. R. Hernández-Bravo thanks to Dirección de Cátedras CONACyT for the financial support granted during the elaboration of this manuscript. V. Mujica thanks Ikerbasque, the Basque Foundation for Science.
Funding Information:
The authors are grateful to the Instituto Mexicano del Petr?leo (IMP) by providing facilities. This work was supported by Sectorial CONACYT-SENER-HIDROCARBUROS project 177007 (Y.61006): ?Recuperaci?n de aceite matricial y mejoramiento de la densidad (API) de crudos pesados y extrapesados, mediante el hidroprocesamiento in-situ? and project 280158 (Y.61069) ?Mejoramiento de Crudo: Tecnolog?a de Hidroprocesamiento in situ en arenas y carbonatos?. R. Hern?ndez-Bravo thanks to Direcci?n de C?tedras CONACyT for the financial support granted during the elaboration of this manuscript. V. Mujica thanks Ikerbasque, the Basque Foundation for Science.
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/4
Y1 - 2022/4
N2 - An experimental and computational study, using a Density Functional Theory approach, was made about the anticorrosive effect of ionic liquids on hematite surfaces. Based on the hypothesis that adsorption is an initial step in the kinetics of corrosion, followed by electron transfer processes, adsorption energy calculations and corrosion rates are determined to investigate the effect as corrosion inhibitor of ionic liquids molecules. Several, potential descriptors of the inhibitor performance, conceptualized as an electrochemical process, based on the frontier orbital theory were used to characterize the interactions that might inhibit the corrosion, including the energies of the highest occupied (ELUMO) and lowest unoccupied (EHOMO) molecular orbitals, the energy gap between orbitals, crossed energies differences between HOMO and LUMO of the intervening chemical species and the surface, electronegativity (χ), hardness (η), and number of transferred electrons (ΔN). The main conclusion is that although the adsorption energy is a key parameter in establishing a correlation between calculated parameters and the experimental characterization of the ILs, the remaining chemical predictors also play an important role on the descriptions of activity corrosion, especially the electronegativity difference between surface and ILs, and the hardness of the IL.
AB - An experimental and computational study, using a Density Functional Theory approach, was made about the anticorrosive effect of ionic liquids on hematite surfaces. Based on the hypothesis that adsorption is an initial step in the kinetics of corrosion, followed by electron transfer processes, adsorption energy calculations and corrosion rates are determined to investigate the effect as corrosion inhibitor of ionic liquids molecules. Several, potential descriptors of the inhibitor performance, conceptualized as an electrochemical process, based on the frontier orbital theory were used to characterize the interactions that might inhibit the corrosion, including the energies of the highest occupied (ELUMO) and lowest unoccupied (EHOMO) molecular orbitals, the energy gap between orbitals, crossed energies differences between HOMO and LUMO of the intervening chemical species and the surface, electronegativity (χ), hardness (η), and number of transferred electrons (ΔN). The main conclusion is that although the adsorption energy is a key parameter in establishing a correlation between calculated parameters and the experimental characterization of the ILs, the remaining chemical predictors also play an important role on the descriptions of activity corrosion, especially the electronegativity difference between surface and ILs, and the hardness of the IL.
KW - Adsorption energies
KW - Corrosion inhibitor
KW - DFT
KW - Ionic liquids
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U2 - 10.1016/j.comptc.2022.113640
DO - 10.1016/j.comptc.2022.113640
M3 - Article
AN - SCOPUS:85125393946
SN - 2210-271X
VL - 1210
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113640
ER -