Dynamics of water and methanol in H-mordenite

M. Elanany, K. Sasata, P. Selvam, M. Koyama, M. Kubo, A. Miyamoto

    Research output: Contribution to journalArticlepeer-review

    1 Citation (Scopus)

    Abstract

    The dynamic behaviors of water and methanol in acidic mordenite are studied using a novel quantum chemical molecular dynamics program and density functional method. The calculated adsorption energies for methanol and water are -108.3 and -95.2 kJ/mol, respectively. Although cationic species viz., H 3O+ and CH3OH2+ were found to be more stable than neutral species by DF method, molecular dynamics simulations at finite temperatures revealed that cationic species are only short-time living species. Increasing the loading ratio of methanol to two molecules per one acidic site decreases the adsorption energy to -87.6 kJ/mol.

    Original languageEnglish
    Pages (from-to)2143-2150
    Number of pages8
    JournalStudies in Surface Science and Catalysis
    Volume154 C
    DOIs
    Publication statusPublished - 2004

    All Science Journal Classification (ASJC) codes

    • Catalysis
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Materials Chemistry

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