Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001)

D. S. Rivera, T. Ishimoto, T. Quang-Tuyen, Yusuke Shiratori, Michihisa Koyama

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

In this study, the density functional theory was employed to analyze from a theoretical point of view the reaction of CO and CO2 with the surfaces of BaTiO3(001). Our results showed that the adsorption of CO is more stable on the TiO2-terminated than on the BaO-terminated slab. Additionally, this interaction led to the stable formation of CO3 on the TiO2-terminated slab. Similarly, the chemisorption of CO2 on both surfaces showed to be high stable, and it led to the CO3 formation on the BaOT slab. Moreover, in order to investigate the possibility of carbon deposition, the CO disproportionation reaction was considered to occur via the Eley-Rideal reaction mechanism. However, it was observed that the carbon deposition is quite energetically demanding, more challenging for the BaO-terminated surface than for the TiO2-terminated, and might not occur at the operating conditions of the solid oxide fuel cells.

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
EditorsS. C. Singhal, K. Eguchi
PublisherElectrochemical Society Inc.
Pages3177-3185
Number of pages9
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - Jan 1 2015
Event14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage - Glasgow, United Kingdom
Duration: Jul 26 2015Jul 31 2015

Publication series

NameECS Transactions
Number1
Volume68
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

Other

Other14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
CountryUnited Kingdom
CityGlasgow
Period7/26/157/31/15

Fingerprint

Carbon
Chemisorption
Solid oxide fuel cells (SOFC)
Density functional theory
Adsorption

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Rivera, D. S., Ishimoto, T., Quang-Tuyen, T., Shiratori, Y., & Koyama, M. (2015). Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001). In S. C. Singhal, & K. Eguchi (Eds.), Solid Oxide Fuel Cells 14, SOFC 2015 (1 ed., pp. 3177-3185). (ECS Transactions; Vol. 68, No. 1). Electrochemical Society Inc.. https://doi.org/10.1149/06801.3177ecst

Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001). / Rivera, D. S.; Ishimoto, T.; Quang-Tuyen, T.; Shiratori, Yusuke; Koyama, Michihisa.

Solid Oxide Fuel Cells 14, SOFC 2015. ed. / S. C. Singhal; K. Eguchi. 1. ed. Electrochemical Society Inc., 2015. p. 3177-3185 (ECS Transactions; Vol. 68, No. 1).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Rivera, DS, Ishimoto, T, Quang-Tuyen, T, Shiratori, Y & Koyama, M 2015, Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001). in SC Singhal & K Eguchi (eds), Solid Oxide Fuel Cells 14, SOFC 2015. 1 edn, ECS Transactions, no. 1, vol. 68, Electrochemical Society Inc., pp. 3177-3185, 14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage, Glasgow, United Kingdom, 7/26/15. https://doi.org/10.1149/06801.3177ecst
Rivera DS, Ishimoto T, Quang-Tuyen T, Shiratori Y, Koyama M. Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001). In Singhal SC, Eguchi K, editors, Solid Oxide Fuel Cells 14, SOFC 2015. 1 ed. Electrochemical Society Inc. 2015. p. 3177-3185. (ECS Transactions; 1). https://doi.org/10.1149/06801.3177ecst
Rivera, D. S. ; Ishimoto, T. ; Quang-Tuyen, T. ; Shiratori, Yusuke ; Koyama, Michihisa. / Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3(001). Solid Oxide Fuel Cells 14, SOFC 2015. editor / S. C. Singhal ; K. Eguchi. 1. ed. Electrochemical Society Inc., 2015. pp. 3177-3185 (ECS Transactions; 1).
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