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

Jeng Han Wang, Meilin Liu

Research output: Contribution to journalArticle

111 Citations (Scopus)

Abstract

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
Volume9
Issue number9
DOIs
Publication statusPublished - 2007 Sep 1

Keywords

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

ASJC Scopus subject areas

  • Electrochemistry

Fingerprint Dive into the research topics of 'Computational study of sulfur-nickel interactions: A new S-Ni phase diagram'. Together they form a unique fingerprint.

  • Cite this