Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation

David S. Rivera Rocabado, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle


The performance of a solid oxide fuel cell based on BaTiO3 anode improves when H2 and CH4 containing H2S are employed as fuels. In this work, density functional theory calculations were conducted to reveal the origin behind this boost in performance. Our calculations predicted that the sulfidation of the BaTiO3(001) surfaces is possible via different reaction pathways. For the hydrogen oxidation reaction, the presence of sulfur led to the formation of different molecular entities; thus alternative sequences of elementary steps for the reaction to proceed came to light, and no significant detrimental effect was noticed on the adsorption of the species involved. On the other hand, for the methane sequential dissociation, no detrimental effect on the methane activation and the promoted scission of some C-H bonds may be responsible for the mentioned boost in performance.

Original languageEnglish
Pages (from-to)1437-1446
Number of pages10
JournalJournal of Physical Chemistry C
Issue number3
Publication statusPublished - Jan 25 2018

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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