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

    Research output: Contribution to journalArticlepeer-review

    32 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)51-56
    Number of pages6
    JournalMicroporous and Mesoporous Materials
    Volume71
    Issue number1-3
    DOIs
    Publication statusPublished - Jun 17 2004

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanics of Materials

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