Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
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DOI：
10.1016/j.corsci.2019.05.016
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发表时间：
2019-08
影响因子：
8.3
通讯作者：
H. DorMohammadi;Qin Pang;Pratik Murkute;L. Árnadóttir;O. Isgor
中科院分区：
文献类型：
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作者：
H. DorMohammadi;Qin Pang;Pratik Murkute;L. Árnadóttir;O. Isgor
用反应力场分子动力学方法研究了Fe（110）在0.316 M NaOH溶液（pH = 13.5）中的钝化性。钝化的初始阶段涉及在金属表面形成Fe（OH）2物种，这为氧扩散到金属中而没有铁溶解到电解质中创造了条件。钝化膜具有多层氧化物结构：外层为Fe 2 O3，中间层为Fe 3 O 4，最内层为FeO。平行XPS研究表明，FeIII/FeII比随膜深度的增加而降低，并证实了ReaxFF-MD模拟的结果。
The passivity of Fe(110) in a 0.316 M NaOH solution (pH = 13.5) was investigated using Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the formation of Fe(OH)2species on the metal surface, which created conditions for oxygen diffusion into the metal without iron dissolution into the electrolyte. The passive film had multiple oxide structures: Fe2O3in outer layers, Fe3O4in the middle layers, and FeO in the innermost layers. A parallel XPS investigation showed that the FeIII/FeIIratio decreased with increasing film depth and confirmed the findings of the ReaxFF-MD simulations.