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

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.