Effects of in-situ hydrogen charging on the oxide film of iron in high-temperature water: Experiments and DFT calculations
Effects of in-situ hydrogen charging on the oxide film of iron in high-temperature water: Experiments and DFT calculations
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DOI：
10.1016/j.scriptamat.2022.114990
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发表时间：
2022
影响因子：
6
通讯作者：
Qi Guo;Jing Nong;Yunlong Wu;F. Liang;Lu Ren;Jian Xu;T. Shoji
中科院分区：
文献类型：
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作者：
Qi Guo;Jing Nong;Yunlong Wu;F. Liang;Lu Ren;Jian Xu;T. Shoji
采用二次暴露实验研究了内充氢对纯铁高温水中氧化膜特性的影响。与内抽真空试样相比，内充氢试样上形成的内氧化膜明显增厚，这是由于Fe对基体中氢加速氧化的敏感性所致。充氢后，外层的大颗粒被纳米晶体的球形簇所取代。根据密度泛函理论的计算结果，这种显著的差异是由于氧化物中的氢阻碍了Fe和O2在表面的吸附和键合过程。基于密度泛函理论计算，讨论了内充氢导致氧化膜多孔结构的可能机制。
The effects of internal hydrogen charging on the characteristics of oxide film of pure iron in high-temperature water were studied by double exposure experiments. Compared to the internally vacuumed specimen, the inner oxide film formed on the specimen with internal hydrogen charging was obviously thicker due to the sensitivity of Fe to the acceleration of oxidation by hydrogen in the matrix. The large pyramid-shaped particles in the outer layer were replaced by spherical clusters of nanocrystals after hydrogen charging. According to the DFT results, this significant difference is caused by the hindrance of hydrogen in the oxide to the adsorption and bonding process of Fe and O2on the surface. The possible mechanism for the porous structure of oxide film caused by internal hydrogen charging is also discussed based the DFT calculations.