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

被引：3

作者：

Ashrafriahi, Ali ^{[1
]}

Foroozan, Amir ^{[1
]}

Ghaznavi, Mahmoudreza ^{[1
]}

Seifitokaldani, Ali ^{[2
]}

Newman, Roger C. ^{[1
]}

机构：

[1] Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada

[2] McGill Univ, Dept Chem Engn, Montreal, PQ H3A 0C5, Canada

来源：

JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2020年 / 167卷 / 11期

基金：

加拿大自然科学与工程研究理事会;

关键词：

Corrosion; Density Functional Theory; Ethanol Electro-Oxidation; Cleavage Mechanism; Stress Corrosion Cracking; Carbon Steel; METHANOL AMMONIA ENVIRONMENTS; LOW CO2 SELECTIVITY; C-MN STEELS; PLATINUM; ORIGIN; SUSCEPTIBILITY; ACETALDEHYDE; MECHANISM; OXIDATION; CHLORIDE;

D O I：

10.1149/1945-7111/aba4e8

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Striking mechanical and morphological similarities of the stress corrosion cracking (SCC) of carbon steel in ethanolic media with those governed by a cleavage-like mechanism in CO-CO(2)aqueous solutions, prompted the investigation of the possibility of ethanol electrochemical oxidation into CO on ferrite (Fe) and cementite (Fe3C) surfaces. Density functional theory computations on (110) surfaces reveal that the catalytic activity of Fe and Fe3C through the alpha dehydrogenation pathway can significantly reduce the energy barrier of electro-oxidation of ethanol and production of CO to 0.575 and 0.480 eV, respectively. These first principle calculations indicate that at the anodic potentials applied during potentiostatic slow strain rate testing, ethanol electrooxidation to CO is thermodynamically viable on carbon steel, giving further credit to the involvement of cleavage type SCC of carbon steel in ethanolic environments.

引用

页数：9

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