Density functional theory study of sulfur poisoning on nickel anode in solid oxide fuel cells: Effects of surface and subsurface sulfur atoms

Teppei Ogura, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Impurities such as sulfur compounds cause performance degradation in solid oxide fuel cells (SOFCs). We have studied the sulfur poisoning mechanism on an SOFC nickel anode using density functional theory method, focusing on the effects of surface and subsurface sulfur atoms. The binding energy of surface sulfur atoms decreases with an increase in sulfur coverage on the nickel surface. Subsurface sulfur atoms become stable relative to surface sulfur atoms at high sulfur coverage. A subsurface sulfur phase also appears between sulfur adsorption phase and nickel sulfide phase in the calculated phase diagram for Ni–S systems. Influences of sulfur atoms on intermediate adsorbates during surface reactions are also investigated. Sulfur hinders the reaction by destabilizing the reaction intermediates on the nickel surface.

Original languageEnglish
Pages (from-to)793-800
Number of pages8
JournalJOURNAL OF CHEMICAL ENGINEERING OF JAPAN
Volume47
Issue number11
DOIs
Publication statusPublished - Jan 1 2014

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Solid oxide fuel cells (SOFC)
Nickel
Sulfur
Density functional theory
Anodes
Atoms
Sulfur Compounds
Reaction intermediates
Sulfur compounds
Surface reactions
Adsorbates
Binding energy
Phase diagrams
Impurities
Adsorption
Degradation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Density functional theory study of sulfur poisoning on nickel anode in solid oxide fuel cells : Effects of surface and subsurface sulfur atoms. / Ogura, Teppei; Ishimoto, Takayoshi; Koyama, Michihisa.

In: JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Vol. 47, No. 11, 01.01.2014, p. 793-800.

Research output: Contribution to journalArticle

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