Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface

Nunomura, Norio; Sunada, Satoshi

doi:10.1515/amm-2015-0232

Cited by 3 publications

(1 citation statement)

References 10 publications

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“…Finally, daunorubicin and doxorubicin are two examples of anthracycline class drugs for cancer treatments [85], with predicted IE% values of about 96.67% and 97.40%. Similar to the previous cases, these species exhibit several hydroxyl and carbonyl groups, presumed to be covalent-polar and dative bonds with iron surface atoms, respectively [86,87]. Additionally, multiple π-electrons coming from their aromatic rings can be donated to the iron surface.…”

Section: Experimental Verificationsupporting

confidence: 63%

A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

Beltrán-Pérez

Serrano

Solís-Rosas

et al. 2022

IJMS

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A study of 250 commercial drugs to act as corrosion inhibitors on steel has been developed by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid-base (HSAB) descriptors were used to establish a mathematical model to predict the corrosion inhibition efficiency (IE%) of several commercial drugs on steel surfaces. These descriptors were calculated through third-order density-functional tight binding (DFTB) methods. The mathematical modeling was carried out through autoregressive with exogenous inputs (ARX) framework and tested by fivefold cross-validation. Another set of drugs was used as an external validation, obtaining SD, RMSE, and MSE, obtaining 6.76%, 3.89%, 7.03%, and 49.47%, respectively. With a predicted value of IE% = 87.51%, lidocaine was selected to perform a final comparison with experimental results. By the first time, this drug obtained a maximum IE%, determined experimentally by electrochemical impedance spectroscopy measurements at 100 ppm concentration, of about 92.5%, which stands within limits of 1 SD from the predicted ARX model value. From the qualitative perspective, several potential trends have emerged from the estimated values. Among them, macrolides, alkaloids from Rauwolfia species, cephalosporin, and rifamycin antibiotics are expected to exhibit high IE% on steel surfaces. Additionally, IE% increases as the energy of HOMO decreases. The highest efficiency is obtained in case of the molecules with the highest ω and ΔN values. The most efficient drugs are found with pKa ranging from 1.70 to 9.46. The drugs recurrently exhibit aromatic rings, carbonyl, and hydroxyl groups with the highest IE% values.

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Section: Experimental Verificationsupporting

confidence: 63%

A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

Beltrán-Pérez

Serrano

Solís-Rosas

et al. 2022

IJMS

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First-principles study on the atomistic corrosion processes of iron

Chew

Kuwahara

Ohno

2018

Phys. Chem. Chem. Phys.

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The corrosion of iron presents an important scientific problem and a serious economic issue. It is also one of the most important subjects in materials science because it is basically an electrochemical process and closely related to other topics such as the electrocatalysis of the oxygen reduction reaction. So far, many studies have been conducted to address the corrosion of iron, a very complicated process that occurs when iron is exposed to oxygen and water. An important question is, at which site of the iron surface the corrosion starts and how it results in the final stage of the corrosion. In the present study, as an example of superficial defects, Fe dimers sticking out of Fe(100) surfaces are considered in order to understand the iron corrosion process from first-principles using density functional theory. We found that the Fe dimers spontaneously react with O and HO to form Fe(OH) + 4OH. Here, it is interesting to note that the Fe dimer plays the role of a water splitting catalyst, because the space above it is always vacant and can accept oxygen molecules many times for reacting with the surrounding water molecules. Then, if the Fe(OH) molecules are detached from the surface, they react with O to form FeO(OH) without an activation barrier, and, in turn, the FeO(OH) and HO molecules react to form Fe(OH) complexes with an activation energy of 0.653 eV. If these complexes further dissociate into Fe(OH) molecules, they react with each other to form FeO·2HO with an activation energy of 0.377 eV. This work may provide useful information on possible iron corrosion processes by water in the air.

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First-principles calculations of the water molecules and hydroxylated iron surface

Nunomura

Sunada

2016

Integrated Ferroelectrics

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Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface

Cited by 3 publications

References 10 publications

A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine

First-principles study on the atomistic corrosion processes of iron

First-principles calculations of the water molecules and hydroxylated iron surface

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