Computational study of sulfur-nickel interactions: A new S-Ni phase diagram

Jeng Han Wang, Meilin Liu

研究成果: 雜誌貢獻文章同行評審

117 引文 斯高帕斯(Scopus)


Prediction of the interactions between H2S-contaminated hydrogen fuel and Ni surfaces under conditions similar to those for solid oxide fuel cell (SOFC) operation using DFT (density function theory) calculations (with thermodynamic corrections) has resulted in a new S-Ni phase diagram, which suggests the existence of an intermediate state between clean Ni surfaces and nickel sulfides - sulfur atoms adsorbed on Ni surfaces. This prediction is consistent with many experimental observations relevant to sulfur poisoning of Ni-based anodes in SOFCs, which cannot be explained using the existing S-Ni bulk phase diagram from classical thermodynamics. The accurate prediction of the adsorption phase is vital to a fundamental understanding of the sulfur poisoning mechanism of Ni-based anodes under SOFC operating conditions.

頁(從 - 到)2212-2217
期刊Electrochemistry Communications
出版狀態已發佈 - 2007 九月 1

ASJC Scopus subject areas

  • Electrochemistry

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