Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives

Lesar, Antonija; Milošev, Ingrid

doi:10.1016/j.cplett.2009.10.082

Cited by 188 publications

(74 citation statements)

References 31 publications

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“…The difference in elecronegativity drives the electron transfer, and the sum of the hardness parameters acts as resistance [32].…”

Section: Resultsmentioning

confidence: 99%

“…where µ represent the chemical potential and is assumed to be equal to the negative of the electronegativity X [32]. ω is the electrophilicity index, which was proposed by Parr et al [33,34] as a measure of the electrophilic power of a molecule.…”

Section: Resultsmentioning

confidence: 99%

“…The absolute electronegativity X, the absolute hardness η of the inhibitor, the softness σ and the electrophilicity index ω are given by [32] …”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Khalil

Ali-Shattle

Ali

2013

Zeitschrift Für Naturforschung A

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In memoriam of Prof A. KlemmThe inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose < sucrose < lactose < fructose < glucose.

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“…The difference in elecronegativity drives the electron transfer, and the sum of the hardness parameters acts as resistance [32].…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Khalil

Ali-Shattle

Ali

2013

Zeitschrift Für Naturforschung A

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“…As reported by several researchers [27][28][29], excellent corrosion inhibitors are usually those organic compounds which do not only offer electrons to unoccupied orbital of the metal, but also accept free electrons from the metal. It is also well established in the literature that the higher the HOMO energy of the inhibitor, the greater the trend of offering electrons to unoccupied d-orbital of the metal, and the higher the corrosion inhibition efficiency [30,31].…”

Section: Some Recent Studies Of Inhibitor Design Using Dft Reactivitymentioning

confidence: 99%

Recent Advances in Computational Design of Organic Materials for Corrosion Protection of Steel in Aqueous Media

Obot¹

2014

Developments in Corrosion Protection

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“…However, molecular mechanics simulation is relatively coarser than quantum chemical calculation, because the former only carries out total atom calculations while the latter executes total electron calculations. With molecular mechanics methods, the adsorption state of inhibitor monolayer formed on metal surface can be investigated via analysis of interfacial configuration, interaction between monolayer and metal surface, cohesive energy of monolayer, and so forth [26][27][28]. The geometry optimization process was carried out for the studied dyes; MB, CV, IB, and the Fe surface using an iterative process, in which the atomic coordinates are adjusted until the total energy of the structure corresponds to a local minimum in the potential energy surface (without imaginary frequency).…”

Section: Computationsmentioning

confidence: 99%

Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase

Oguike

Kolo

Shibdawa

et al. 2013

ISRN Physical Chemistry

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Quantum chemical calculations based on density functional theory (DFT) methods were performed on indigo blue (IB), methylene blue (MB), and crystal violet (CV) molecules as inhibitors for iron corrosion in acid media. DFT calculations were performed on the molecular structures to describe electronic parameters which are associated with inhibition efficiency such as the Homo values −4.981 eV, −4.518 eV, and −3.872 eV which increased in the order IB > MB > CV while LUMO values were −3.73 eV, −3.63 eV, and −2.87 eV for IB, MB, and CV, respectively. Quench molecular dynamics simulations performed at metal/vacuum interface were applied to find the equilibrium adsorption configurations and calculate the minima interaction energy between inhibitor molecules and iron surface Fe(110). The theoretical order of inhibition efficiency of these dye molecules had a linear relationship with experimentally observed inhibition efficiency on iron corrosion in acid media. The electronic structures as well as reactivity elucidate parameters which could be practical in designing novel high-efficiency, cheap, and eco-friendly inhibitors by quantitative structure-activity relationship (QSAR) method.

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Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives

Cited by 188 publications

References 31 publications

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Recent Advances in Computational Design of Organic Materials for Corrosion Protection of Steel in Aqueous Media

Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase

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