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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number48
JournalCommunications Chemistry
Volume2
Issue number1
DOIs
Publication statusPublished - Dec 1 2019

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Phase boundaries
fuel cell
Solid oxide fuel cells (SOFC)
Oxides
Hydrogen
oxide
hydrogen
Metals
Computer simulation
oxidation
Oxidation
simulation
Contact angle
microscopy
Microscopy
Microscopic examination
Anodes
Electrodes
Gases
Observation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry
  • Environmental Chemistry
  • Biochemistry

Cite this

Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells. / Liu, Shu Sheng; Saha, Leton C.; Iskandarov, Albert; Ishimoto, Takayoshi; Yamamoto, Tomokazu; Umeno, Yoshitaka; Matsumura, Syo; Koyama, Michihisa.

In: Communications Chemistry, Vol. 2, No. 1, 48, 01.12.2019.

Research output: Contribution to journalArticle

Liu, Shu Sheng ; Saha, Leton C. ; Iskandarov, Albert ; Ishimoto, Takayoshi ; Yamamoto, Tomokazu ; Umeno, Yoshitaka ; Matsumura, Syo ; Koyama, Michihisa. / Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells. In: Communications Chemistry. 2019 ; Vol. 2, No. 1.
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AU - Yamamoto, Tomokazu

AU - Umeno, Yoshitaka

AU - Matsumura, Syo

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