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

研究成果: ジャーナルへの寄稿記事

抄録

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.

元の言語英語
ページ(範囲)1437-1446
ページ数10
ジャーナルJournal of Physical Chemistry C
122
発行部数3
DOI
出版物ステータス出版済み - 1 25 2018

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sulfidation
Methane
dissociation
acceleration (physics)
Oxidation
oxidation
methane
Solid oxide fuel cells (SOFC)
Sulfur
Density functional theory
Hydrogen
Anodes
Chemical activation
solid oxide fuel cells
Adsorption
cleavage
anodes
sulfur
activation
density functional theory

All Science Journal Classification (ASJC) codes

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

これを引用

Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation. / Rivera Rocabado, David S.; Ishimoto, Takayoshi; Koyama, Michihisa.

:: Journal of Physical Chemistry C, 巻 122, 番号 3, 25.01.2018, p. 1437-1446.

研究成果: ジャーナルへの寄稿記事

Rivera Rocabado, David S. ; Ishimoto, Takayoshi ; Koyama, Michihisa. / Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation. :: Journal of Physical Chemistry C. 2018 ; 巻 122, 番号 3. pp. 1437-1446.
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