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 language | English |
|---|---|
| Pages (from-to) | 793-800 |
| Number of pages | 8 |
| Journal | JOURNAL OF CHEMICAL ENGINEERING OF JAPAN |
| Volume | 47 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - Jan 1 2014 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Chemical Engineering(all)
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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 journal › Article
}
TY - JOUR
T1 - Density functional theory study of sulfur poisoning on nickel anode in solid oxide fuel cells
T2 - Effects of surface and subsurface sulfur atoms
AU - Ogura, Teppei
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2014/1/1
Y1 - 2014/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84912061820&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84912061820&partnerID=8YFLogxK
U2 - 10.1252/jcej.12we249
DO - 10.1252/jcej.12we249
M3 - Article
AN - SCOPUS:84912061820
VL - 47
SP - 793
EP - 800
JO - Journal of Chemical Engineering of Japan
JF - Journal of Chemical Engineering of Japan
SN - 0021-9592
IS - 11
ER -