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

Jeng Han Wang, Meilin Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

135 Citations (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.

Original languageEnglish
Pages (from-to)2212-2217
Number of pages6
JournalElectrochemistry Communications
Issue number9
Publication statusPublished - 2007 Sept
Externally publishedYes


  • DFT calculation
  • Ni-S Phase diagram
  • SOFC
  • Sulfur poisoning
  • Thermodynamic correction

ASJC Scopus subject areas

  • Electrochemistry


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