Theoretical approach to the CH4 decomposition on BaTiO3(001)

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

研究成果: Chapter in Book/Report/Conference proceedingConference contribution

抜粋

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).

元の言語英語
ホスト出版物のタイトルGeneral Student Poster Session
編集者M. P. Foley, P. Pharkya, V. Chaitanya, A. Khosla, K. B. Sundaram, V. Subramanian
出版者Electrochemical Society Inc.
ページ21-27
ページ数7
エディション39
ISBN(電子版)9781607685395
DOI
出版物ステータス出版済み - 1 1 2015
イベントSymposium on General Student Poster Session - 227th ECS Meeting - Chicago, 米国
継続期間: 5 24 20155 28 2015

出版物シリーズ

名前ECS Transactions
番号39
66
ISSN(印刷物)1938-6737
ISSN(電子版)1938-5862

その他

その他Symposium on General Student Poster Session - 227th ECS Meeting
米国
Chicago
期間5/24/155/28/15

All Science Journal Classification (ASJC) codes

  • Engineering(all)

フィンガープリント Theoretical approach to the CH<sub>4</sub> decomposition on BaTiO<sub>3</sub>(001)' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用

    Rivera, D. S., Ishimoto, T., & Koyama, M. (2015). Theoretical approach to the CH4 decomposition on BaTiO3(001). : M. P. Foley, P. Pharkya, V. Chaitanya, A. Khosla, K. B. Sundaram, & V. Subramanian (版), General Student Poster Session (39 版, pp. 21-27). (ECS Transactions; 巻数 66, 番号 39). Electrochemical Society Inc.. https://doi.org/10.1149/06639.0021ecst