DFT Analysis of Ethanol Electro-Oxidation on Fe(110) and Fe3C(110) and its Correlation with the Stress Corrosion Cracking of Carbon Steel

Ashrafriahi, Ali; Foroozan, Amir; Ghaznavi, Mahmoudreza; Seifitokaldani, Ali; Newman, R.C.

doi:10.1149/1945-7111/aba4e8

Cited by 2 publications

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References 52 publications

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“…The CHE model is just one of many models to study electrochemical reactions. [ 138–140 ] Although CHE is easy to apply and is widely used for a variety of electrochemical reactions, it oversimplifies several important factors [ 135 ] : it assumes the total net charge on the catalyst surface before the reaction is zero, whereas catalysts often have non‐zero surface charge, which affects activity [ 141 ] and it neglects the chemical interactions between the intermediates formed on the surface and solvent, which are appreciable in aqueous solution where the intermediates contain highly charged atoms to form hydrogen bonds with water. [ 142 ] To overcome these limitations, surface charge and models include several layers of water.…”

Section: Thermodynamic Properties Obtained From Dftmentioning

confidence: 99%

Experimental methods in chemical engineering: Density functional theory

et al. 2021

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Density functional theory (DFT) computations apply to physics, chemistry, material science, and engineering. In chemical engineering, DFT identifies material structure and properties, and mechanisms for phenomena such as chemical reaction and phase transformation that are otherwise impossible to measure experimentally. Even though its practical application dates back only a decade or two, it is already a standard tool for materials modelling. Many textbooks and articles describe the theoretical basis of DFT, but it remains difficult for researchers to autonomously learn the steps to accurately calculate system properties. Here, we first explain the foundations of DFT in a way accessible to chemical engineers with little background in quantum mechanics or solid‐state physics. Then, we introduce the basics of the computations and, for most of the rest of the article, we show how to derive physical characteristics of interest to chemical engineers: elastic, thermodynamic, and surface properties, electronic structure, and surface and chemical reaction energy. Finally, we highlight some limitations of DFT; since these calculations are approximations to the Schrödinger equation, their accuracy relies on choosing adequate exchange‐correlation functions and basis sets. Since 1991, the number of articles WoS has indexed related to DFT has increased quadratically with respect to time and now numbers 15 000. A bibliometric analysis of the top 10 000 cited articles in 2018 and 2019 classifies them into four clusters: adsorption, graphene, and nanoparticles; ab initio molecular dynamics and crystal structure; electronic structure and optical properties; and total energy calculations and wave basis sets.

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Section: Thermodynamic Properties Obtained From Dftmentioning

confidence: 99%

Experimental methods in chemical engineering: Density functional theory

et al. 2021

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An Inhibitive Effect of Aeration on the Pitting Corrosion of Steels in Ethanolic Environments

2021

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This work is aimed at improving the understanding of the localized corrosion of carbon steel in ethanolic solutions. The role of ethanol dehydration, chloride, and oxygen level in the pitting behaviour of carbon steel in ethanolic environments in the presence of supporting electrolytes was investigated. Open Circuit Potential measurement, Cyclic Potentiodynamic Polarization and Potentiostatic testing were conducted on specimens exposed to ethanolic environments prepared from pure dehydrated ethanol to study the pitting behaviour of carbon steel. Corrosion and passivation potentials significantly reduce due to the change in the cathodic reaction and the decrease in passivation kinetics under de-aerated conditions. SEM and EDX examination indicated that no pitting corrosion is observed without chlorides, and chloride significantly destabilizes the surface film resulting in decreases of both corrosion potential and passivation potential. A decrease in the dissolved oxygen in the solution reduces but does not eliminate the pitting susceptibility. Iron oxide is identified as the significant corrosion product at different water and oxygen content. Therefore, ethanol aeration can be a proper method to increase pitting corrosion resistance in ethanolic solutions.

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DFT Analysis of Ethanol Electro-Oxidation on Fe(110) and Fe3C(110) and its Correlation with the Stress Corrosion Cracking of Carbon Steel

Cited by 2 publications

References 52 publications

Experimental methods in chemical engineering: Density functional theory

Experimental methods in chemical engineering: Density functional theory

An Inhibitive Effect of Aeration on the Pitting Corrosion of Steels in Ethanolic Environments

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