Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition

Kazuhide Nakao, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Understanding the sintering mechanism of Ni in a solid oxide fuel cell (SOFC) anode is one of the important issues to discuss the long-term durability of SOFC performance. The sintering behavior of Ni is affected not only by the operating temperature but also by the gas composition in the anode chamber. We analyzed the surface diffusion of a Ni adatom and Ni complexes on the Ni(111) surface under the operating temperature and gas compositions in the anode by using density functional theory. The Ni adatom, Ni-H and Ni-S complexes, which can be formed by H2 and H2S in anode gas, were considered as diffusion species on the Ni surface. It is theoretically confirmed that the formation of a NiS complex influences the sintering behavior of Ni depending on the temperature and the impurity H2S concentration in the fuel. Our calculated results are compared with the experimental observation on Ni sintering under various temperatures and H2S concentrations to find a good agreement. We clearly showed the important effect of gas composition in the anode on the sintering properties of Ni in the SOFC anode.

Original languageEnglish
Pages (from-to)16641-16648
Number of pages8
JournalJournal of Physical Chemistry C
Volume120
Issue number30
DOIs
Publication statusPublished - Aug 4 2016

Fingerprint

solid oxide fuel cells
Solid oxide fuel cells (SOFC)
Density functional theory
sintering
Anodes
density functional theory
gas composition
Sintering
anodes
cell anodes
Gases
operating temperature
Adatoms
adatoms
species diffusion
Chemical analysis
Temperature
surface diffusion
durability
Surface diffusion

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition. / Nakao, Kazuhide; Ishimoto, Takayoshi; Koyama, Michihisa.

In: Journal of Physical Chemistry C, Vol. 120, No. 30, 04.08.2016, p. 16641-16648.

Research output: Contribution to journalArticle

Nakao, Kazuhide ; Ishimoto, Takayoshi ; Koyama, Michihisa. / Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 30. pp. 16641-16648.
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