Density functional theory study on the catalytic properties of BaTiO 3 as solid oxide fuel cell anode

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

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    4 Citations (Scopus)

    Abstract

    The present paper describes our Density Functional Theory (DFT) study about the interaction of H, H2, CH4, H2S on a four layered slab BaTiO3(001) with BaO- and TiO2-terminations. We found that H adsorption is more stable on TiO2-terminated. Moreover, when two H atoms interact with the surface either BaO- or TiO 2- terminated they will form H2O and an oxygen vacancy. When, H2 interacts with BaO-terminated we observed the formation of H2O and an oxygen vacancy. When H2 interacts with TiO 2- terminated we observed the dissociation of the molecule to form two OH-. CH4 adsorption is more stable on TiO2-terminated, nevertheless the value is minor. When H2S interacts with both surfaces, one of the H from H2S bonds with the O from both surfaces to form OH-, for the case of TiO2-terminated, the remaining HS- will bond with the surface Ti.

    Original languageEnglish
    Pages (from-to)2723-2732
    Number of pages10
    JournalECS Transactions
    Volume57
    Issue number1
    DOIs
    Publication statusPublished - Jan 1 2013

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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