First-principles study on the atomistic corrosion processes of iron

• Published in: Physical chemistry chemical physics : PCCP Vol. 2; no. 3; pp. 1653 - 1663
• Main Authors: Chew, Khian-Hooi, Kuwahara, Riichi, Ohno, Kaoru
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 17.01.2018
• Subjects: Activation energy; Corrosion; Corrosion mechanisms; Corrosion tests; Density functional theory; Dimers; First principles; Hematite; Iron oxides; Materials science; Oxygen reduction reactions; Water chemistry; Water splitting

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...