DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules

Camacho-Mendoza, Rosa L.; Aquino-Torres, Eliazar; Cruz-Borbolla, Julián; Alvarado‐Rodríguez, José G.; Olvera-Neria, Oscar; Narayanan, Jayanthi; Thangarasu, Pandiyan

doi:10.1007/s11224-013-0254-9

Cited by 20 publications

(5 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Theoretical studies including the characterization of the molecule–metal interaction have been published. − ,− More work is still needed to cover more molecule–metal systems and draw some general view. At present, it seems that each case has to be studied carefully and separately at the atomic scale.…”

Section: Introductionmentioning

confidence: 99%

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

et al. 2016

View full text Add to dashboard Cite

In order to model the adsorption of organic corrosion inhibitors on ultrathin oxide layers on aluminum, the formation of a self-assembled layer of gallic acid, the smallest tannin molecule, at the surface of an Al2O3 ultrathin layer supported by Al(111) was studied using periodic density functional theory including dispersion forces (DFT-D). A dense self-assembled layer (SAM) was formed with a density of 3.6 molecules/nm2, adsorbed in a monodentate way by ligand exchange, with an adsorption energy of 2.27 eV/molecule. The electronic analysis shows that the oxide levels are significantly stabilized by the covalent bonding with the COOH moiety of the molecule. The permittivity of the surface layers falls from 109 for the ultrathin Al2O3 film to 4 for the joint oxide and organic film. The permittivity of the surface constrained gallic acid SAM is 1.4, a value slightly lower than that of the free hexagonal compact, SAM (2.4). The organic layer forms an efficient barrier against electron transfer to dioxygen, thus providing good cathodic inhibition. The potential drop at the edge of the oxide and organic layer is found to be around 2 V. Studies of benzoates derivatives (benzoic acid and nitrobenzoic acid) show that the potential drop and the electronic work function difference (with respect to the nonfunctionalized oxide film) induced by the organic SAM increase linearly with the charge of the adsorbed molecules. The reported results give indications for the rational design of corrosion inhibitors.

show abstract

Section: Introductionmentioning

confidence: 99%

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

et al. 2016

View full text Add to dashboard Cite

show abstract

“…45 It is worth mentioning that this DFT functional−basis set combination has yielded reliable and consistent results in a wide variety of chemical systems. 46 All molecules were optimized both in gas and aqueous phases; for the total optimization in water as solvent, we employed the integral equation formalism polarizable continuum model (IEFPCM). Second derivation was applied to each calculation in order to corroborate a minimum on the potential energy surface.…”

Section: ■ Computational Proceduresmentioning

confidence: 99%

Density Functional Theory and Electrochemical Studies: Structure–Efficiency Relationship on Corrosion Inhibition

Camacho-Mendoza

Gutiérrez

Percástegui

et al. 2015

J. Chem. Inf. Model.

Self Cite

View full text Add to dashboard Cite

The relationship between structure and corrosion inhibition of a series of 30 imidazol, benzimidazol, and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311++G**. A quantitative structure−property relationship model was obtained by examination of these descriptors using a genetic functional approximation method based on a multiple linear regression analysis. Our results indicate that the efficiency of corrosion inhibitors is strongly associated with aromaticity, electron donor ability, and molecular volume descriptors. In order to calibrate and validate the proposed model, we performed electrochemical impedance spectroscopy (EIS) studies on imidazole, 2methylimidazole, benzimidazole, 2-chloromethylbenzimidazole, pyridine, and 2-aminopyridine compounds. The experimental values for efficiency of corrosion inhibition are in good agreement with the estimated values obtained by our model, thus confirming that our approach represents a promising and suitable tool to predict the inhibition of corrosion attributes of nitrogen containing heterocyclic compounds. The adsorption behavior of imidazole or benzimidazole heterocyclic molecules on the Fe(110) surface was also studied to elucidate the inhibition mechanism; the aromaticity played an important role in the adsorbate−surface complex.

show abstract

“…To date, a portion of the experimental results have not been well understood. On the theoretical side, many investigations have also been carried out to predict the geometry and electronic structures of iron clusters [44–65]. Recently, Dai et al found that small iron clusters have good catalytic activity and the Fe 13 cluster has an abnormally small thermal expansion [63–65].…”

Section: Introductionmentioning

confidence: 99%

“…As one of the transition metals, iron is widely used in daily life and production, and has excellent properties in active agents, catalysts, and powder metallurgy. To further explore the physicochemical properties of iron substances, the iron clusters have been investigated both experimentally and theoretically [37–65]. On the experimental side, Nour et al reported the far‐infrared spectra of iron in Ar matrices at 12 K and the v 3 antisymmetric stretching frequencies of Fe 3 cluster was observed for the first time [37].…”

Section: Introductionmentioning

confidence: 99%

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

Liu,

Die,

Kuang

2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The growth law, electronic properties and spectra of (n = 2–18; λ = 0, ±1) clusters have been examined by density functional theory (DFT) and an unbiased structure prediction method. Extensive geometry optimizations have been executed and show that the global minimum structures of clusters have a distinct growth law when n is 8–18. For n = 8–13 and 14–18, the iron atoms grow around a decahedral and icosahedral iron cluster core, respectively. Based on the present ground states, the calculated electronic parameters are in line with the experimental values. The thermal stability of charged iron cluster is higher than that of neutral iron cluster. The octahedral and icosahedral clusters are more stable than their neighbors. The former has low chemical activity and may be a superatom. The magnetic moment of Fe atom weakens in the cluster. The UV spectra, photoelectron spectra (PES) and infrared and Raman spectra of the clusters have been predicted and the global minimum structures of the clusters are determined by comparing the theoretical PES with the experimental results.

show abstract

DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules

Cited by 20 publications

References 57 publications

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

Density Functional Theory and Electrochemical Studies: Structure–Efficiency Relationship on Corrosion Inhibition

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

Contact Info

Product

Resources

About