Free-energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite

Autor(en)

Lubomir Benco, Tomas Bucko, Robert Grybos, Juergen Hafner

Abstrakt

Properties of active sites in Fe-exchanged zeolite are investigated by periodic ab initio technique. For adsorption and decomposition of N₂O on the active site activation energies are calculated as a path integral along the reaction coordinate. Temperature dependence of the activation energy of the direct reaction is inspected at 300, 500 and 700 K. The thermodynamic average of free-energy gradients of the constrained molecular dynamics is calculated using the blue-moon correction. To describe the reaction coordinate a reversible collective variable is used.

Organisation(en)

Computergestützte Materialphysik

Journal

Studies in surface science and catalysis

Band

174

Seiten

689–694

Anzahl der Seiten

6

ISSN

0167-2991

DOI

https://doi.org/10.1016/S0167-2991(08)80291-1

Publikationsdatum

2008

ÖFOS 2012

104017 Physikalische Chemie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5d015098-8133-43a0-aa2c-15e5b3726236