Structure and Dynamics of Ion-exchanged Zeolites as Investigated by Molecular Dynamics and Computer Graphics

A. Miyamoto, M. Kubo

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The applicability of molecular dynamics (MD) and computer graphics (CG) to investigating the structure and function of ion-exchanged zeolites was demonstrated for (i)reproducing the known structures of various zeolites, (ii) determining the unknown positions of Al in T-site and exchanged cations, (iii) understanding the role of zeolite framework in CuZSM-5 for the direct decomposition of NO to N2 and O2, and (iv) understanding the dynamic mechanism in the molecular sieving process of O2 and N2 in A-type zeolites.

Original languageEnglish
Pages (from-to)117-124
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume83
Issue numberC
DOIs
Publication statusPublished - 1994 Jan 1

ASJC Scopus subject areas

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

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