Nature of CO and NO Interactions with Pd-H-ZSM-5 Catalyst: A Comparative Study of DFT-Based Cluster and ONIOM Methods

作者：Kalita Bulumoni; Deka Ramesh C^*

来源：Catalysis Letters, 2010, 140(3-4): 205-211.

DOI：10.1007/s10562-010-0439-4

• DFT
• Pd-H-ZSM-5
• CO and NO

The binding of CO and NO to Pd atom supported on H-ZSM-5 zeolite have been studied with density functional theory using both simple cluster and embedded cluster models. The adsorption energies of CO and NO are found to be 2-3 kcal/mol stronger in embedded cluster approach than those that are in cluster model. We discuss trends in bond lengths, adsorption energies and vibrational frequencies of the adsorbed species with relation to the magnitude of charges using NPA scheme of NBO method.

• 出版日期2010-12