Dynamics of water and methanol in H-mordenite

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

    研究成果: Contribution to journalArticle査読

    1 被引用数 (Scopus)


    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.

    ジャーナルStudies in Surface Science and Catalysis
    154 C
    出版ステータス出版済み - 2004

    All Science Journal Classification (ASJC) codes

    • 触媒
    • 凝縮系物理学
    • 物理化学および理論化学
    • 表面、皮膜および薄膜
    • 材料化学


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