Free-energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite
- Author(s)
- Lubomir Benco, Tomas Bucko, Robert Grybos, Juergen Hafner
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Studies in surface science and catalysis
- Volume
- 174
- Pages
- 689–694
- No. of pages
- 6
- ISSN
- 0167-2991
- DOI
- https://doi.org/10.1016/S0167-2991(08)80291-1
- Publication date
- 2008
- Austrian Fields of Science 2012
- 104017 Physical chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/freeenergy-calculation-of-the-reaction-path-of-the-n2o-decomposition-over-feiiferrierite(5d015098-8133-43a0-aa2c-15e5b3726236).html