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Volumn 427, Issue 1-2, 2007, Pages 25-29

Ab initio analysis of sulfur tolerance of Ni, Cu, and Ni-Cu alloys for solid oxide fuel cells

Author keywords

Catalysis; Density functional theory; Gas solid reactions; Solid oxide fuel cells; Sulfur tolerance

Indexed keywords

CATALYSIS; ENERGY ABSORPTION; PRINCIPAL COMPONENT ANALYSIS; PROBABILITY DENSITY FUNCTION; SOLID OXIDE FUEL CELLS; SULFUR;

EID: 34547723838     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.03.009     Document Type: Article
Times cited : (60)

References (36)
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    • The ground spin state of sulfur atom is triplet, thus spin-polarized calculation with two unpaired electrons was performed.
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    • In order to test the validity of our slab model before predicting sulfur tolerance for Ni(1 1 1) and Cu(1 1 1) surfaces, we carried out the calculations of hydrogen adsorption on Ni(1 1 1) surface. The estimated adsorption energies on the four different active sites, i.e., top, bridge, hcp hollow, and fcc hollow, are in close agreement with those calculated by Watson et al. [29].
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.