Effects of alloying on the chemistry of CO and H 2S on Fe surfaces

D. E. Jiang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


Deleterious gases such as CO and H 2S can cause degradation of steel by reacting with the metal surface. Here we consider whether alloying the steel surface might be able to inhibit these damaging surface reactions by raising the barriers to molecular dissociation. We employ first-principles density functional theory techniques to investigate the elementary reaction pathways and barriers for CO and H 2S on FeAl and Fe 3Si surfaces and compare them with pure Fe surfaces (as a model for steel). We find that H 2S dissociates on iron surfaces much more easily than CO does. Although FeAl surfaces raise the barriers for H 2S dissociation, they significantly lower the barriers for CO dissociation. On the other hand, Fe 3Si surfaces raise the barriers for CO dissociation, but they are as vulnerable as Fe surfaces to H 2S dissociation. Our findings suggest that alloying iron with Al or Si is unlikely to simultaneously increase its resistance to the initial stages of chemical degradation by CO and H 2S.

Original languageEnglish (US)
Pages (from-to)20469-20478
Number of pages10
JournalJournal of Physical Chemistry B
Issue number43
StatePublished - Nov 3 2005

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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