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

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1763-1768
ページ数6
ジャーナルStudies in Surface Science and Catalysis
154 B
出版ステータスPublished - 2004

ASJC Scopus subject areas

  • 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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