Theoretical investigations of solid oxide fuel cell anode materials

Gerardine G. Botte, Andres I. Marquez

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


The interactions of H2 and H2S with a commercially available anode material for SOFC were studied to provide a better understanding of the degradation of the material in the presence of H2S. From the MD simulations in an H2S/H2 environment at 850°C, the RDF Ni-H peak was smaller than the one without H2S and was closer than the Ni-S pair case, indicating that the H2S is less attracted to the surface than hydrogen and the hydrogen moves slower in the presence of H2S, in agreement with the quantum chemistry results. The H2S oxidation could start taking place but at a slower rate than H2 oxidation (mass transport limitations are important). The diffusion coefficients of H2 in gas phase close to the surface of the electrode increased when increasing temperature, where values in the order of 10-7 sq cm/sec, 10-6 sq cm/sec, and 1.35 × 10-4 sq cm/sec for 25°, 600°, and 850°C, respectively, were found. When H2S was present in the mixture, the diffusivity of hydrogen was about 1.10 × 10-4 sq cm/sec at 850°C (20% lower than for H2 alone). This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 1/04/2005).

Original languageEnglish
Title of host publication05AIChE
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
ISBN (Print)0816909962, 9780816909964
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings
ISSN (Print)0022-5282


Conference05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH


  • HS/H interactions
  • HS/H solid diffusion coefficients
  • Molecular dynamics
  • Quantum chemistry investigations
  • Solid Oxide Fuel Cells
  • Sulfur tolerant anode


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