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

doi:10.1149/06801.3177ecst

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

Hydrogen Utilization Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Citation (Scopus)

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 BaO^T 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 language	English
Title of host publication	Solid Oxide Fuel Cells 14, SOFC 2015
Editors	S. C. Singhal, K. Eguchi
Publisher	Electrochemical Society Inc.
Pages	3177-3185
Number of pages	9
Edition	1
ISBN (Electronic)	9781607685395
DOIs	https://doi.org/10.1149/06801.3177ecst
Publication status	Published - Jan 1 2015
Event	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 Duration: Jul 26 2015 → Jul 31 2015

Publication series

Name	ECS Transactions
Number	1
Volume	68
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Other

Other	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
Country/Territory	United Kingdom
City	Glasgow
Period	7/26/15 → 7/31/15

All Science Journal Classification (ASJC) codes

Engineering(all)

Access to Document

10.1149/06801.3177ecst

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. et al.

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 proceeding › Conference 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

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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.",

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AB - 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.

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