Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells

Shu Sheng Liu, Leton C. Saha, Albert Iskandarov, Takayoshi Ishimoto, Tomokazu Yamamoto, Yoshitaka Umeno, Syo Matsumura, Michihisa Koyama

研究成果: ジャーナルへの寄稿学術誌査読

9 被引用数 (Scopus)

抄録

The triple phase boundary (TPB) of metal, oxide, and gas phases in the anode of solid oxide fuel cells plays an important role in determining their performance. Here we explore the TPB structures from two aspects: atomic-resolution microscopy observation and reaction dynamics simulation. Experimentally, two distinct structures are found with different contact angles of metal/oxide interfaces, metal surfaces, and pore opening sizes, which have not previously been adopted in simulations. Reaction dynamics simulations are performed using realistic models for the hydrogen oxidation reaction (HOR) at the TPB, based on extensive development of reactive force field parameters. As a result, the activity of different structures towards HOR is clarified, and a higher activity is obtained on the TPB with smaller pore opening size. Three HOR pathways are identified: two types of hydrogen diffusion processes, and one type of oxygen migration process which is a new pathway.

本文言語英語
論文番号48
ジャーナルCommunications Chemistry
2
1
DOI
出版ステータス出版済み - 12月 1 2019

!!!All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 材料化学
  • 環境化学
  • 生化学

フィンガープリント

「Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル