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.
Effect of NH3 adsorption on the structural and vibrational properties of TS-1
DAMIN, Alessandro Ali;BONINO, Francesca Carla;RICCHIARDI, Gabriele;BORDIGA, Silvia;ZECCHINA, Adriano;LAMBERTI, Carlo
2002-01-01
Abstract
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.
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