Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Parasuraman Selvam, Akira Miyamoto

    研究成果: Contribution to journalArticle査読

    32 被引用数 (Scopus)

    抄録

    The relative strength of Brønsted acid sites in isomorphously substituted chabazite (M-CHA; Me=Al3+, Ga3+, B3+, Sc3+ and Fe3+) and aluminophosphate-34 (MAlPO-34; Me=Ti4+, Si4+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) have been investigated using periodic density functional theory. Adsorption energy of NH3 and deprotonation energy are considered for measuring the acidity. It has been found that Al3+-CHA and Mn2+-AlPO-34 possess the strongest acidic character. Moreover, a correlation between deprotonation energy and adsorption energy of NH3 has been observed.

    本文言語英語
    ページ(範囲)51-56
    ページ数6
    ジャーナルMicroporous and Mesoporous Materials
    71
    1-3
    DOI
    出版ステータス出版済み - 6 17 2004

    All Science Journal Classification (ASJC) codes

    • 化学 (全般)
    • 材料科学(全般)
    • 凝縮系物理学
    • 材料力学

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