TY - JOUR
T1 - Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells
AU - Liu, Shu Sheng
AU - Saha, Leton C.
AU - Iskandarov, Albert
AU - Ishimoto, Takayoshi
AU - Yamamoto, Tomokazu
AU - Umeno, Yoshitaka
AU - Matsumura, Syo
AU - Koyama, Michihisa
N1 - Funding Information:
This work was supported by JST-CREST (JPMJCR11C2). Activities of the INAMORI Frontier Research Center were supported by the KYOCERA Corporation. L.C.S. thanks Professor A.C.T. van Duin (Pennsylvania State University) and Dr. B.V. Merinov (California Institute of Technology) for sharing their ReaxFF parameters and fruitful discussion. L.C.S. also thanks Dr. S. Liu (Kyushu University) for providing the theoretical data.
Publisher Copyright:
© 2019, The Author(s).
PY - 2019/12/1
Y1 - 2019/12/1
N2 - 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.
AB - 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.
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U2 - 10.1038/s42004-019-0148-x
DO - 10.1038/s42004-019-0148-x
M3 - Article
AN - SCOPUS:85071157486
SN - 2399-3669
VL - 2
JO - Communications Chemistry
JF - Communications Chemistry
IS - 1
M1 - 48
ER -