Journal of Physical Chemistry B, Vol.106, No.30, 7524-7526, 2002
Effect of NH3 adsorption on the structural and vibrational properties of TS-1
The major structural and vibrational features of TS-1 catalyst have been investigated by means of computational methods based on cluster/embedded cluster approach (ONIOM scheme). This approach has been able to reproduce the perturbation induced on the main structural and vibrational features by NH3 adsorption.