Evaluation of Brønsted Sites Inside the H‑MOR Employing NH3: A Theoretical Study

ONIOM and pseudoespectral calculations have been carried out to determine geometries and adsorption energies of NH3 on H-mordenite, H-MOR, with density functional theory. The influence, on the adsorption energy, of a second acid site, close to the one where the adsorption is taking place, was invest...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2013-03, Vol.117 (10), p.5112-5117
Main Authors: Díaz, Lenin, Sierraalta, Aníbal, Nascimento, Marco Antonio Chaer, Añez, Rafael
Format: Article
Language:English
Online Access:Get full text
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Summary:ONIOM and pseudoespectral calculations have been carried out to determine geometries and adsorption energies of NH3 on H-mordenite, H-MOR, with density functional theory. The influence, on the adsorption energy, of a second acid site, close to the one where the adsorption is taking place, was investigated as well as the possibility of adsorbing two NH3 molecules on neighboring sites. The NH3 adsorption energies over MOR with one and two acid sites agree with the temperature-programmed desorption TPD results.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp3116287