Performance and Mechanism of Alkylimidazolium Ionic Liquids as Corrosion Inhibitors for Copper in Sulfuric Acid Solution

Tian, Guocai; Yuan, Kaitao

doi:10.3390/molecules26164910

Cited by 17 publications

(4 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The electrostatic potential results were in accord with the charge distribution results when it came to the influence of hetero atoms on the adsorption of the FMSPhDHT compound on the surface of carbon steel and its resistance to corrosion in an acidic medium [38].…”

Section: Active Sites Of the Inhibitorsupporting

confidence: 79%

See 1 more Smart Citation

DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

Almousawi¹,

Khudhair²,

Ahmed³

2022

Nano BioMed ENG

View full text Add to dashboard Cite

The corrosion inhibiting properties of the new furan derivative 5- (furan-2-ylmethylsulfonyl-4phenyl-2,4-dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4-dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

show abstract

Section: Active Sites Of the Inhibitorsupporting

confidence: 79%

“…In order to investigate the effects of charge distribution on the adsorption process. Table 8 shows the order of the nucleophilic reactive sites of [36][37].…”

Section: Active Sites Of the Inhibitormentioning

confidence: 99%

DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

Almousawi¹,

Khudhair²,

Ahmed³

2022

Nano BioMed ENG

View full text Add to dashboard Cite

show abstract

“…Furthermore, smaller anions can diffuse more rapidly, leading to better coverage and uniformity of the corrosion inhibitor on the metal surface 58 . The size of the anion can also influence the electrochemical behavior of the IL, affecting parameters such as its redox potential, which can influence the corrosion inhibition mechanism [59][60][61] . In these circumstances, the inhibition of hydrogen permeation by (EMIM) + (Br)was probably not due to blocking by an inhibitor film (geometric blocking), given that the steel presented an accelerated corrosion process.…”

Section: Hydrogen Detection Sidementioning

confidence: 99%

Combining Electrochemical and Theoretical Analysis to Evaluate Hydrogen Permeation Inhibitors During Free Corrosion

Silvério,

Araujo,

Carvalho

et al. 2024

Mat. Res.

View full text Add to dashboard Cite

In this work, electrochemical tests were performed to measure hydrogen permeation during free dissolution of carbon steel in the presence of the ionic liquids (ILs) 1-ethyl-3-methylimidazolium acetate [(EMIM) + (Ac) -], 1-ethyl-3-methylimidazolium bromide [(EMIM) + (Br) -], and 1-butyl-3-methylimidazolium tetrafluoroborate [(BMIM) + (BF 4 ) -] in 5.4 mol L -1 HCl aqueous solution. The permeation inhibition efficiencies (IEp (%)) of 5-hydroxy-2-nitromethylene-hexahydropyrimidine (HPY) and a commercial corrosion inhibitor (CCI) were also evaluated. Among the ILs, the (BMIM) + (BF 4 )compound presented the highest corrosion and hydrogen permeation inhibition efficiencies, with values of 23% and 30%, respectively. The (EMIM) + (Br)and (EMIM) + (Ac)compounds were not effective against corrosion, but they presented IEp of 15.8% and 23%, respectively. The HPY compound demonstrated 61% effectiveness in preventing corrosion, while in silico evaluation indicated no toxicity. However, neither the HPY compound nor the CCI compound inhibited the entry of hydrogen into the carbon steel during the pickling process.

show abstract

“…Similarly, Tian et al found that the HUMO/LUMO and other electrochemical descriptors accurately correlated the corrosion inhibition efficiency of imidazolium hydrogen sulfate ionic liquids on copper. 23 The HOMO/LUMO energy itself can provide valuable insights into the stability and hardness of a molecule. Based on Koopman's theory, HOMO energy is approximately equal to the ionization potential energy that quantifies the energy required to withdraw an electron from a molecule.…”

Section: Introductionmentioning

confidence: 99%

Mapping the Frontier Orbital Energies of Imidazolium-based Cations Using Machine Learning

Dhakal

Gassaway

Shah

2023

Preprint

View full text Add to dashboard Cite

The knowledge of frontier orbital, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), energies is vital for studying chemical and electrochemical stability of compounds, their corrosion inhibition potential, reactivity, etc. Density functional theory (DFT) calculations provide a direct route to estimate these energies, either in the gas-phase or condensed phase. However, the application of DFT methods becomes computationally intensive when hundreds of thousands of compounds are to be screened. Such is the case when all the isomers for the 1-alkyl-3-alkyllimidazolium cation [C$_n$C$_m$im]$^+$ (n = 1-10, m=1-10) are considered. Enumerating the isomer space of [C$_n$C$_m$im]$^+$ yields close to 316,000 cation structures. Calculating frontier orbital energies for each would be computationally very expensive and time-consuming using DFT. In this article, we develop a machine learning model based on extreme gradient boosting (XGBoost) method using the a small subset of the isomer space and predict the HOMO and LUMO. Using the model, the HOMO energies are predicted with a mean-absolute error (MAE) of 0.4 eV and the LUMO energies with MAE of 0.2 eV. Inferences are also drawn on type of the descriptors deemed important for the HOMO and LUMO energy estimates. Application of the machine learning model results in a drastic reduction in computational time required for such calculations.

show abstract

Performance and Mechanism of Alkylimidazolium Ionic Liquids as Corrosion Inhibitors for Copper in Sulfuric Acid Solution

Cited by 17 publications

References 50 publications

DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

Combining Electrochemical and Theoretical Analysis to Evaluate Hydrogen Permeation Inhibitors During Free Corrosion

Mapping the Frontier Orbital Energies of Imidazolium-based Cations Using Machine Learning

Contact Info

Product

Resources

About