Corrosion of Iron Covered with Iron Oxide Film by Chlorine and Hydrogen Chloride Gases: A Molecular Dynamics Simulation Study Using the ReaxFF

Yinan Qiu, Yan Yang, Na Yang, Lige Tong, Shaowu Yin, Lang Yu and Li Wang
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Yinan Qiu: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Yan Yang: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Na Yang: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Lige Tong: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Shaowu Yin: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Lang Yu: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Li Wang: School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China

Energies, 2022, vol. 15, issue 12, 1-11

Abstract: Flue gas produced by biomass fuel combustion contains various chlorine-containing substances and is an important factor causing biomass boiler corrosion. The corrosion processes of chlorine, hydrogen chloride and water on iron covered with an intact/damaged oxide film were investigated under the high temperature of 1300 K through reactive molecular dynamics simulation. The results show that the diffusion processes of oxygen and chlorine are similar and can be divided into three stages: rapid diffusion, continuous diffusion, and no oxide film (stable). Oxygen diffusion in Fe 2 O 3 into a pure iron layer is the main cause of gas corrosion in iron/iron oxide systems. A complete oxide film can hinder iron corrosion by chlorine and hydrogen chloride. Damage in an oxide film significantly affects oxygen and chlorine diffusion and iron corrosion. However, such influence is gradually reduced. The integrity of a protective film is the key to alleviating corrosion. Water facilitates the dissociation of chlorine and hydrogen chloride, and it reacts with iron at high temperatures to enhance corrosion. This study improves the understanding of the iron oxide/iron corrosion from chlorine-containing gases from a microscopic perspective and is of great significance to metal corrosion protection and biomass combustion technologies.

Keywords: chlorine; oxide film; corrosion; water; ReaxFF simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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