An accelerated quantum molecular dynamics study of NH3 interaction with the Brønsted acid in periodic zeolite models

M. Elanany, P. Selvam, A. Endou, M. Kubo, A. Miyamoto

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

We report the adsorption characteristics of NH3 on the periodic model of acidic mordenite (H-MOR), which is unique and different from the conventional bare- and embedded-cluster description of the zeolite active site, and that the calculated adsorption energy is very close to the experimental results. Moreover, for the first time, the dynamic behavior of ammonium ion interacting with the zeolites lattice is studied. Our main finding is that the protons are in continuous transfer in-between NH4+ ion and the lattice oxygen atoms around the aluminum site.

Original languageEnglish
Pages (from-to)1763-1768
Number of pages6
JournalStudies in Surface Science and Catalysis
Volume154 B
Publication statusPublished - 2004 Dec 1

ASJC Scopus subject areas

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

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