H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation

M. Elanany; D. P. Vercauteren; M. Koyama; M. Kubo; P. Selvam; E. Broclawik; A. Miyamoto

doi:10.1016/j.molcata.2005.08.014

H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH₃ protonation-deprotonation

M. Elanany, D. P. Vercauteren, M. Koyama, M. Kubo, P. Selvam, E. Broclawik, A. Miyamoto

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The adsorption energies of NH₃ at different positions in acidic mordenite, viz., main channel, side pocket, and double four-membered rings, are investigated using periodic density functional theory method. Furthermore, for the first time, the dynamic behavior of NH₃ interacting with Brønsted acid site in the main channel has been monitored. The results reveal that the adsorption energies of ammonia on Brønsted acid sites in the main channel (T₄, T₂, and T₁) are higher than that in the side pocket (T₃). Consequently, the strength of Brønsted acid sites follows the same order. Ammonia dynamics results show that the protons are in continuous transfer, where NH₃ acts as a bridge for transferring protons in between ammonium ion and framework oxygen ions.

Original language	English
Pages (from-to)	1-7
Number of pages	7
Journal	Journal of Molecular Catalysis A: Chemical
Volume	243
Issue number	1
DOIs	https://doi.org/10.1016/j.molcata.2005.08.014
Publication status	Published - Jan 2 2006

All Science Journal Classification (ASJC) codes

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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10.1016/j.molcata.2005.08.014

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title = "H-MOR: Density functional investigation for the relative strength of Br{\o}nsted acid sites and dynamics simulation of NH3 protonation-deprotonation",

abstract = "The adsorption energies of NH3 at different positions in acidic mordenite, viz., main channel, side pocket, and double four-membered rings, are investigated using periodic density functional theory method. Furthermore, for the first time, the dynamic behavior of NH3 interacting with Br{\o}nsted acid site in the main channel has been monitored. The results reveal that the adsorption energies of ammonia on Br{\o}nsted acid sites in the main channel (T4, T2, and T1) are higher than that in the side pocket (T3). Consequently, the strength of Br{\o}nsted acid sites follows the same order. Ammonia dynamics results show that the protons are in continuous transfer, where NH3 acts as a bridge for transferring protons in between ammonium ion and framework oxygen ions.",

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T2 - Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation

AU - Elanany, M.

AU - Vercauteren, D. P.

AU - Koyama, M.

AU - Kubo, M.

AU - Selvam, P.

AU - Broclawik, E.

AU - Miyamoto, A.

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AB - The adsorption energies of NH3 at different positions in acidic mordenite, viz., main channel, side pocket, and double four-membered rings, are investigated using periodic density functional theory method. Furthermore, for the first time, the dynamic behavior of NH3 interacting with Brønsted acid site in the main channel has been monitored. The results reveal that the adsorption energies of ammonia on Brønsted acid sites in the main channel (T4, T2, and T1) are higher than that in the side pocket (T3). Consequently, the strength of Brønsted acid sites follows the same order. Ammonia dynamics results show that the protons are in continuous transfer, where NH3 acts as a bridge for transferring protons in between ammonium ion and framework oxygen ions.

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H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH₃ protonation-deprotonation

Abstract

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