Dynamics of water and methanol in H-mordenite

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

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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
Publication statusPublished - Jan 1 2004

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All Science Journal Classification (ASJC) codes

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

Cite this

Elanany, M., Sasata, K., Selvam, P., Koyama, M., Kubo, M., & Miyamoto, A. (2004). Dynamics of water and methanol in H-mordenite. Studies in Surface Science and Catalysis, 154 C, 2143-2150.