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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

Journal of Molecular Catalysis A: Chemical（2006）

Cited 21|Views5
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Abstract
The adsorption energies of NH3 on Brønsted acid sites in the main channel, side pocket, and double four-membered rings of H-MOR are investigated using DFT employing periodic models. Results reveal that Eads on Brønsted acid sites in the main channel (T4, T2, and T1) are higher than that in the side pocket (T3).
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Key words
Mordenite,Brønsted acid sites,Ammonia adsorption,DFT,Molecular dynamics
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