A mechanistic study of H2S decomposition on Ni- and Cu-based anode surfaces in a solid oxide fuel cell

YongMan Choi, Charles Compson, Ming-Chang Lin, Meilin Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

The mechanisms of interaction between H2S and Ni- or Cu-based anode surfaces in a solid oxide fuel cell were elucidated by density functional slab model calculations. Two reaction pathways via molecular and dissociative adsorption processes were mapped out following minimum energy paths. The energy for H2S adsorption at the atop site of Ni(1 1 1) lying parallel to the surface is predicted to be -0.55 eV, while that for the dissociative adsorption is -1.75 eV. In contrast, the formation of initial molecular complexes on a Cu surface is energetically unfavorable (Ead ∼ 0.0 eV), suggesting that Cu is more sulfur-tolerant than Ni.

Original languageEnglish
Pages (from-to)179-183
Number of pages5
JournalChemical Physics Letters
Volume421
Issue number1-3
DOIs
StatePublished - 3 Apr 2006

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