First-principles Calculation and Multi-scale Observation for a Carbon Deposition on a SOFC Anode Near the Interface
First-principles Calculation and Multi-scale Observation for a Carbon Deposition on a SOFC Anode Near the Interface
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SOFC阳极界面附近碳沉积的第一性原理计算与多尺度观测
DOI：
10.1149/10301.0825ecst
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Katsunori Hanamura
中科院分区：
文献类型：
--
作者：
Hirotatsu Watanabe;Teppei Ogura;Katsunori Hanamura
通过微尺度观察和第一性原理计算研究了Ni/YSZ中碳沉积的位置。碳沉积的早期阶段是确定活性位点的适当反应，因为碳作为可见标记。SEM观察表明，低温下碳的沉积不是在整个Ni表面进行的，而是在Ni/YSZ界面等特定部位进行的。STEM-HAADF结果表明，Ni（112）表面上没有石墨层，但Ni（111）表面上有石墨层，表明Ni（112）等不饱和台阶面促进了碳的沉积。在第一原理计算中也发现了类似的趋势。CH在Ni（112）晶面的吸附能高于Ni（111）晶面。此外，有人建议，YSZ结构也影响碳沉积以及Ni面。
Carbon deposition site in the Ni/YSZ was studied through microscale observation and first-principles calculation. Early stage of carbon deposition was appropriate reaction to determine the active site because the carbon worked as a visible marker. SEM observation showed that the carbon deposition was progressed not in the overall Ni surface but in the specific sites such as the Ni/YSZ interfaces at low temperature. STEM-HAADF showed that the graphite layer was not found on the Ni (111) surface but on the Ni (112) surface, indicating that the unsaturated step facets such as Ni (112) enhanced the carbon deposition. Similar trends were found in the first-principles calculation. The CH adsorption energy in the Ni (112) facet was higher than that in the Ni (111) facet. In addition, it was suggested that the YSZ structure also influenced the carbon deposition as well as the Ni facet.