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

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Abstract

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.

Graphical Abstract

Density functional theory calculations have shown that CO gets adsorbed linearly on Pd-H-ZSM-5 through the σ donation and π back-donation mechanism whereas adsorption of NO molecule takes place in a bent configuration via a covalent σ bond formed between the NO 2π* electron and metal dσ electron.

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Acknowledgments

This work is supported by the Department of Science and Technology, New Delhi. B. Kalita thanks the Council of Scientific and Industrial Research, New Delhi, for a research fellowship.

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Authors and Affiliations

  1. Department of Chemical Sciences, Tezpur University, Tezpur, 784028, Assam, India

    Bulumoni Kalita & Ramesh C. Deka

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  1. Bulumoni Kalita
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  2. Ramesh C. Deka
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Correspondence to Ramesh C. Deka.

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Kalita, B., Deka, R.C. Nature of CO and NO Interactions with Pd-H-ZSM-5 Catalyst: A Comparative Study of DFT-Based Cluster and ONIOM Methods. Catal Lett 140, 205–211 (2010). https://doi.org/10.1007/s10562-010-0439-4

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  • DOI: https://doi.org/10.1007/s10562-010-0439-4

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