Impact of zeolite-Y framework on the geometry and reactivity of Ru (III) benzimidazole complexes – A DFT study

Selvaraj, Tamilmani; Renganathan, R.; Viswanathan, B.

doi:10.1016/j.apsusc.2017.11.011

Cited by 13 publications

(7 citation statements)

References 31 publications

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“…Due to easier accessibility, the latter case is most commonly found in catalysis. Zeolites can accommodate not only the bare cations [19] or small clusters (e.g., mono-(µ-oxo)dicupric [20]), but also complexes such as Ru(III) benzimidazole or 2-ethyl Ru(III) benzimidazole [21].…”

Section: Zeolite Structurementioning

confidence: 99%

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

et al. 2021

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In this article, the results of computational structural studies on Al-containing zeolites, via periodic DFT + D modelling and FDM (Finite Difference Method) to solve the Schrödinger equation (FDMNES) for XAS simulations, corroborated by EXAFS (Extended X-ray Absorption Fine Structure) spectroscopy and PXRD (powder X-ray diffractometry), are presented. The applicability of Radial Distribution Function (RDF) to screen out the postulated zeolite structure is also discussed. The structural conclusions are further verified by HR-TEM imaging.

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Section: Zeolite Structurementioning

confidence: 99%

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

et al. 2021

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Section: Introductionmentioning

confidence: 99%

“…The transition metal (TM) cations introduced by exchanging Si or Al covalent atoms with lower valence state atoms of III or II main group in zeolite framework at specific porous locations can present specific physical-chemistry environment due to the characteristic metal-framework interaction and dominate the adsorption and heterogeneous catalysis performance [ 1 ]. Recent studies primarily focus into controlling reactivity and exploring the correlated mechanism especially for the octahedral zeolites (faujasites) [ 1 , 2 , 3 ]. The octahedral framework structure of faujasites with nanoscale pore is constructed by eight sodalite cages that are connected by oxygen bridges between hexagonal faces, so as to build a large central supercage with a cavity of ~12 Å diameter and 12 faces of atomic ring with 7~8 Å diameter [ 4 , 5 ].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations

Sun

Zhang

et al. 2019

Polymers

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The complex configuration, H2 adsorption binding energy, magnetic, and optical properties of FAU zeolites with Ag cations loaded by ion exchange in the vacant dielectric cavities were investigated by employing the first-principles calculations with all-electron-relativistic numerical atom-orbitals scheme and the Metropolis Monte Carlo molecular simulations. The visible absorption spectrum peaked at distinct wavelengths arranging from red or green to blue colors when changing the net charge load, due to the produced various redox states of Ag cations exchanging at multiple Li+-substituted sites. The spin population analyses indicate the ferrimagnetic coupling between Al–O–Si framework and Ag cations originates from the major ferromagnetic spin polarization in Ag cation cluster coordinating with sodalite cages, with the net spins appreciably depending on the Ag content and exchange site. The H2 adsorption capacities and binding energies represent significant dependence on the content, location, and electronic property of Ag cations introduced into the FAU zeolites. The evident decrease of H2 adsorption binding energy with increased loading concentration demonstrates repulsive interaction between H2 molecules and heterogeneous adsorption configuration on Ag cations. The adsorption sites of H2 sorted by the binding energy with different adsorption configurations were correlated with exchange sites of Ag cations under different Ag loading to comprehend the H2 adsorption mechanism.

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“…Several materials were already used as supports to anchor homogeneous catalysts, particularly C‐scorpionate complexes, such as functionalized silica carbon materials,, polymers, and zeolites . The zeolite materials present some advantages over other supports due to their mechanical stability, high porosity and controlled acidity, which makes them particularly attractive as hosts for encapsulation of metal complexes . However, the purely microporous nature of these materials can be a drawback when large molecules are involved, or the immobilization of large homogeneous catalysts is pretended .…”

Section: Introductionmentioning

confidence: 99%

Improved Cyclohexane Oxidation Catalyzed by a Heterogenized Iron (II) Complex on Hierarchical Y Zeolite through Surfactant Mediated Technology

et al. 2018

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The hydrotris (pyrazol-1-yl) methane iron (II) complex [FeCl 2 (Tpm)] [Tpm = HC(C 3 N 2 H 3 ) 3 ] was successfully immobilized, by the incipient wetness impregnation method, in parent and hierarchical Y zeolite modified through surfactant mediated methodology using different bases (NH 4 OH, NaOH or TPAOH). The catalytic performance and recyclability of supported Fe complex was evaluated in the oxidation of cyclohexane with hydrogen peroxide to cyclohexanol and cyclohexanone under mild conditions and two distinct behaviors were observed: using commercial Y and modified Y with NaOH the complex is anchored mainly at the outer surface of the zeolite supports, resulting in high lixiviation after the first catalytic cycle. When NH 4 OH and TPAOH are used during the zeolite treatments the particular textural parameters exhibited by these two supports are able to effectively retain the complex molecules, resulting in a high recyclability observed after three consecutive cycles, especially when NH 4 OH treated zeolite was used as support.[a] V.

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Impact of zeolite-Y framework on the geometry and reactivity of Ru (III) benzimidazole complexes – A DFT study

Cited by 13 publications

References 31 publications

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations

Improved Cyclohexane Oxidation Catalyzed by a Heterogenized Iron (II) Complex on Hierarchical Y Zeolite through Surfactant Mediated Technology

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