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

Flue gas produced by biomass fuel combustion contains various chlorine-containing substances and is an important factor causing boiler corrosion. The corrosion processes of chlorine, hydrogen chloride water on iron covered with intact/damaged oxide film were investigated under the high temperature 1300 K through reactive molecular dynamics simulation. results show that diffusion oxygen chlorine are similar can be divided into three stages: rapid diffusion, continuous no (stable). Oxygen in Fe2O3 a pure layer main cause iron/iron systems. A complete hinder chloride. Damage significantly affects However, such influence gradually reduced. integrity protective key to alleviating Water facilitates dissociation chloride, it reacts at temperatures enhance This study improves understanding oxide/iron from gases microscopic perspective great significance metal protection technologies.