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

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 journal › Article › peer-review

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 language	English
Pages (from-to)	1763-1768
Number of pages	6
Journal	Studies in Surface Science and Catalysis
Volume	154 B
Publication status	Published - 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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title = "An accelerated quantum molecular dynamics study of NH3 interaction with the Br{\o}nsted acid in periodic zeolite models",

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.",

author = "M. Elanany and P. Selvam and A. Endou and M. Kubo and A. Miyamoto",

year = "2004",

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T1 - An accelerated quantum molecular dynamics study of NH3 interaction with the Brønsted acid in periodic zeolite models

AU - Elanany, M.

AU - Selvam, P.

AU - Endou, A.

AU - Kubo, M.

AU - Miyamoto, A.

PY - 2004/12/1

Y1 - 2004/12/1

N2 - 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.

AB - 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.

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