Theoretical approach to the CH4 decomposition on BaTiO3(001)

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

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


    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 languageEnglish
    Title of host publicationGeneral Student Poster Session
    EditorsV. Subramanian, M. P. Foley, V. Chaitanya, A. Khosla, P. Pharkya, K. B. Sundaram
    PublisherElectrochemical Society Inc.
    Number of pages7
    ISBN (Electronic)9781607686620
    Publication statusPublished - 2015
    EventSymposium on General Student Poster Session - 227th ECS Meeting - Chicago, United States
    Duration: May 24 2015May 28 2015

    Publication series

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


    OtherSymposium on General Student Poster Session - 227th ECS Meeting
    Country/TerritoryUnited States

    All Science Journal Classification (ASJC) codes

    • General Engineering


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