Computational study of zeolitic-proton[ndash ]palladium chemistry

Harmsen, RJ Roelant; Bates, SP Simon; Santen, RA Rutger van

doi:10.1039/a701789h

Cited by 16 publications

(11 citation statements)

References 15 publications

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“…This indicates a decrease in electron deficiency of Pd and Pt on the less acidic supports, which agrees well with literature. 43,44 These findings support the results from XRD analysis, specifically the bimetallic/PdO ratio listed in…”

Section: Xpssupporting

confidence: 82%

Correlation of the ratio of metallic to oxide species with activity of PdPt catalysts for methane oxidation

Nguyen

McKeever

Arredondo

et al. 2020

Catal. Sci. Technol.

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Section: Xpssupporting

confidence: 82%

Correlation of the ratio of metallic to oxide species with activity of PdPt catalysts for methane oxidation

Nguyen

McKeever

Arredondo

et al. 2020

Catal. Sci. Technol.

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“…It is seen that the Pd atom interacts with the acidic hydrogen atom and one of the zeolite framework oxygen atoms (O N ) bound to Al. This is in agreement with the study of Harmsen et al [24]. Recently, a similar structure in singlet state has also been reported to be more stable than the corresponding triplet and quintet states [19].…”

Section: Adsorption Of Pd In H-zsm-5supporting

confidence: 80%

“…Harmsen et al [24] reported a model description of the interaction of a Pd atom with a zeolite Brønsted acid site. Rice et al [8] studied the co-ordination and stability of Pd 2?…”

Section: Introductionmentioning

confidence: 99%

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

Kalita

Deka

2010

Catal Lett

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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.

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“…This allowed the interactions of Pd with the extrinsic framework defects to be probed. There has been a previous study of the interaction of a palladium atom with a generic Brønsted acid site aluminosilicate cluster . However, palladium clusters are normally bound to cation-exchanged zeolites in most experimental studies and therefore this particular interaction is not considered here.…”

Section: Resultsmentioning

confidence: 99%

A First Principles Study of Palladium Clusters in Gmelinite and Their Interaction with CO

and

Gale

2001

J. Phys. Chem. B

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The binding of palladium metal atoms and dimeric clusters in the zeolite gmelinite has been studied using nonlocal density functional theory. For a single atom, the preferred location is found to be one where there is a significant interaction with silicon of the framework due to similar energies of the frontier orbitals of the species. This type of binding is found to be similar regardless of whether the material is purely siliceous or if aluminum is present, though the binding is stronger in the latter case. When a second palladium is coordinated to form a dimer this atom only interacts with oxygen of the framework, leading to a polarized charge distribution on the dimer. Adsorption of carbon monoxide on palladium is found to completely alter the situation, with the PdCO complex binding just to a framework oxygen, while the interaction with silicon is lost. The CObridged dimer preferentially forms a seven-ring species by straddling two framework oxygens that are three bonds apart. Binding energies for carbon monoxide are largely unperturbed for the metal particles in the siliceous region of the zeolite, while they are lowered below the gas-phase value for an aluminosilicate material.

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Computational study of zeolitic-proton[ndash ]palladium chemistry

Cited by 16 publications

References 15 publications

Correlation of the ratio of metallic to oxide species with activity of PdPt catalysts for methane oxidation

Correlation of the ratio of metallic to oxide species with activity of PdPt catalysts for methane oxidation

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

A First Principles Study of Palladium Clusters in Gmelinite and Their Interaction with CO

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