Theoretical approach to the CH4 decomposition on BaTiO3(001)

D. S. Rivera; T. Ishimoto; M. Koyama

doi:10.1149/06639.0021ecst

Theoretical approach to the CH₄ decomposition on BaTiO₃(001)

D. S. Rivera, T. Ishimoto, M. Koyama

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

Abstract

The catalytic activity of BaTiO₃(001) to the methane decomposition was analyzed by employing density functional theory (DFT) with an idealized model. As it was expected, the "clean" surfaces of BaTiO₃(001), TiO₂-terminated and BaO-terminated showed low catalytic activity mainly due to the high energy required to break the C-H bonds of the methane molecule. Our results show that the TiO₂-terminated surface requires almost six times less energy to break the first C-H bond and is approximately four times more active for the total decomposition of methane than the BaO-terminated surface. To our knowledge, to date there is no theoretical study focused on the methane decomposition on the BaTiO₃(001) surfaces. This study will provide insight of the catalytic behavior of the surfaces of BaTiO₃(001).

Original language	English
Title of host publication	General Student Poster Session
Editors	V. Subramanian, M. P. Foley, V. Chaitanya, A. Khosla, P. Pharkya, K. B. Sundaram
Publisher	Electrochemical Society Inc.
Pages	21-27
Number of pages	7
Edition	39
ISBN (Electronic)	9781607686620
DOIs	https://doi.org/10.1149/06639.0021ecst
Publication status	Published - 2015
Event	Symposium on General Student Poster Session - 227th ECS Meeting - Chicago, United States Duration: May 24 2015 → May 28 2015

Publication series

Name	ECS Transactions
Number	39
Volume	66
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Other

Other	Symposium on General Student Poster Session - 227th ECS Meeting
Country/Territory	United States
City	Chicago
Period	5/24/15 → 5/28/15

All Science Journal Classification (ASJC) codes

Engineering(all)

Access to Document

10.1149/06639.0021ecst

Cite this

Theoretical approach to the CH₄ decomposition on BaTiO₃(001). / Rivera, D. S.; Ishimoto, T.; Koyama, M.
General Student Poster Session. ed. / V. Subramanian; M. P. Foley; V. Chaitanya; A. Khosla; P. Pharkya; K. B. Sundaram. 39. ed. Electrochemical Society Inc., 2015. p. 21-27 (ECS Transactions; Vol. 66, No. 39).

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

Rivera, DS, Ishimoto, T & Koyama, M 2015, Theoretical approach to the CH₄ decomposition on BaTiO₃(001). in V Subramanian, MP Foley, V Chaitanya, A Khosla, P Pharkya & KB Sundaram (eds), General Student Poster Session. 39 edn, ECS Transactions, no. 39, vol. 66, Electrochemical Society Inc., pp. 21-27, Symposium on General Student Poster Session - 227th ECS Meeting, Chicago, United States, 5/24/15. https://doi.org/10.1149/06639.0021ecst

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abstract = "The catalytic activity of BaTiO3(001) to the methane decomposition was analyzed by employing density functional theory (DFT) with an idealized model. As it was expected, the {"}clean{"} surfaces of BaTiO3(001), TiO2-terminated and BaO-terminated showed low catalytic activity mainly due to the high energy required to break the C-H bonds of the methane molecule. Our results show that the TiO2-terminated surface requires almost six times less energy to break the first C-H bond and is approximately four times more active for the total decomposition of methane than the BaO-terminated surface. To our knowledge, to date there is no theoretical study focused on the methane decomposition on the BaTiO3(001) surfaces. This study will provide insight of the catalytic behavior of the surfaces of BaTiO3(001).",

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N2 - The catalytic activity of BaTiO3(001) to the methane decomposition was analyzed by employing density functional theory (DFT) with an idealized model. As it was expected, the "clean" surfaces of BaTiO3(001), TiO2-terminated and BaO-terminated showed low catalytic activity mainly due to the high energy required to break the C-H bonds of the methane molecule. Our results show that the TiO2-terminated surface requires almost six times less energy to break the first C-H bond and is approximately four times more active for the total decomposition of methane than the BaO-terminated surface. To our knowledge, to date there is no theoretical study focused on the methane decomposition on the BaTiO3(001) surfaces. This study will provide insight of the catalytic behavior of the surfaces of BaTiO3(001).

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