Periodic density functional investigation of Lewis acid sites in zeolites: Relative strength order as revealed from NH 3 adsorption

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

    Research output: Contribution to journalArticlepeer-review

    25 Citations (Scopus)

    Abstract

    Different types of cationic species acting as Lewis acid sites as well as Na-counter ion in dealuminated zeolites are investigated, for the first time, using periodic density functional method. The energy of ammonia adsorption is taken as a measure for the acidity. The results reveal that the relative strength of the investigated active sites increases in the order: Na + < Al(OH) 2 + < AlO + < Si + . Moreover, the interaction of NH 3 with tri-coordinated aluminum dislodged in the framework is less favorable than that with the neighboring silicon ion.

    Original languageEnglish
    Pages (from-to)96-101
    Number of pages6
    JournalApplied Surface Science
    Volume246
    Issue number1-3
    DOIs
    Publication statusPublished - Jun 15 2005

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films

    Fingerprint Dive into the research topics of 'Periodic density functional investigation of Lewis acid sites in zeolites: Relative strength order as revealed from NH <sub>3</sub> adsorption'. Together they form a unique fingerprint.

    Cite this