TY - JOUR
T1 - Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation
AU - Rivera Rocabado, David S.
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
N1 - Funding Information:
Activities of INAMORI Frontier Research Center are supported by KYOCERA Corp. Part of the research is supported by CREST, Japan Science and Technology Agency (Grant JPMJCR11C2).
Publisher Copyright:
© 2018 American Chemical Society.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/1/25
Y1 - 2018/1/25
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.7b08986
DO - 10.1021/acs.jpcc.7b08986
M3 - Article
AN - SCOPUS:85041185797
VL - 122
SP - 1437
EP - 1446
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 3
ER -