Zeolite-Y entrapped bivalent transition metal complexes as hybrid nanocatalysts: density functional theory investigation and catalytic aspects

Modi, Chetan K.; Trivedi, Parthiv M.; Chudasama, Jiten A.; Nakum, Haresh D.; Parmar, Digvijaysinh K.; Gupta, Sanjeev K.; Jha, Prafulla K.

doi:10.1080/17518253.2014.946101

Cited by 40 publications

(8 citation statements)

References 40 publications

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“…The encapsulated complex shows better reactivity than the homogeneous counterparts of the same. These complexes are generally used as an alternative to the most of the biosystem and known as zeozymes. − …”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol

Selvaraj

Renganathan

2018

ACS Omega

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Density functional theory (DFT) used to study the encapsulation of copper(II)phthalocyanine and chlorine-substituted copper(II)phthalocyanine to a zeolite-Y framework. Changes occurring in the redox properties, as well as the red shift of the time-dependent DFT (TD-DFT) spectra, point out the influence of encapsulation on the geometric parameters of the complexes. Also, the TD-DFT calculations show good agreement with the energy changes occurred in the highest occupied molecular orbital and lowest unoccupied molecular orbital. DFT-based descriptors are used for scrutinizing the reactivity of the encapsulated complexes and a mechanism of the glycidol formation is proposed based on the energetics involved in the transformation.

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Section: Introductionmentioning

confidence: 99%

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol

Selvaraj

Renganathan

2018

ACS Omega

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“…The term α MOs is used for the spin-up, and βMOs for spindown. The HLG is used to determine the chemical activity of Pd-doped and Pd-decorated graphene clusters HLG α 1 Chemical Activity ; the lower the value of HLG, the higher the chemical activity [50,51]. The value of electrophilicity, electronegativity, HLG, HOMO, LUMO, chemical hardness, and chemical potential for Pd-doped and Pd-decorated graphene, is given in Tables 1 and 2.…”

Section: Resultsmentioning

confidence: 99%

“…Low HLG values imply that chemical activity is high for that atomic condition, and vice versa [50,51]. Furthermore, chemical hardness, electronegativity, electrophilicity, and chemical potential were calculated [52][53][54] to investigate the activity of the clusters.…”

Section: Adsorption Energy; (∆E Ads ) = E System − (E Cluster + E Adsorptive )mentioning

confidence: 99%

Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies

et al. 2021

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The adsorption characteristics of H2 molecules on the surface of Pd-doped and Pd-decorated graphene (G) have been investigated using density functional theory (DFT) calculations to explore the sensing capabilities of Pd-doped/decorated graphene. In this analysis, electrostatic potential, atomic charge distribution, 2D and 3D electron density contouring, and electron localization function projection, were investigated. Studies have demonstrated the sensing potential of both Pd-doped and Pd-decorated graphene to H2 molecules and have found that the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), i.e., the HOMO-LUMO gap (HLG), decreases to 0.488 eV and 0.477eV for Pd-doped and Pd-decorated graphene, respectively. When H2 is adsorbed on these structures, electrical conductivity increases for both conditions. Furthermore, chemical activity and electrical conductivity are higher for Pd-decorated G than Pd-doped G, whereas the charge transfer of Pd-doped graphene is far better than that of Pd-decorated graphene. Also, studies have shown that the adsorption energy of Pd-doped graphene (−4.3 eV) is lower than that of Pd-decorated graphene (−0.44 eV); a finding attributable to the fact that the recovery time for Pd-decorated graphene is lower compared to Pd-doped graphene. Therefore, the present analysis confirms that Pd-decorated graphene has a better H2 gas sensing platform than Pd-doped graphene and, as such, may assist the development of nanosensors in the future.

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“…In a significant number of publications, Y zeolite (FAU structure) is used as support, as its characteristic supercages allow the immobilization of bulky active species (mainly complexes). For example, Chetan and coworkers [151] ) and second (42.3%) reuses of the catalyst was marginally reduced compared with the obtained in first cycle (45.1%), which may be due to some blockage of the zeolite channels during the first cycle.…”

Section: Oxidation Of Alkanesmentioning

confidence: 93%

Zeolites and Related Materials as Catalyst Supports for Hydrocarbon Oxidation Reactions

et al. 2022

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Catalytic oxidation is a key technology for the conversion of petroleum-based feedstocks into useful chemicals (e.g., adipic acid, caprolactam, glycols, acrylates, and vinyl acetate) since this chemical transformation is always involved in synthesis processes. Millions of tons of these compounds are annually produced worldwide and find applications in all areas of chemical industries, ranging from pharmaceutical to large-scale commodities. The traditional industrial methods to produce large amounts of those compounds involve over-stoichiometric quantities of toxic inorganic reactants and homogeneous catalysts that operate at high temperature, originating large amounts of effluents, often leading to expensive downstream processes, along with nonrecovery of valuable catalysts that are loss within the reactant effluent. Due to the increasingly stringent environmental legislation nowadays, there is considerable pressure to replace these antiquate technologies, focusing on heterogeneous catalysts that can operate under mild reactions conditions, easily recovered, and reused. Parallelly, recent advances in the synthesis and characterization of metal complexes and metal clusters on support surfaces have brought new insights to catalysis and highlight ways to systematic catalysts design. This review aims to provide a comprehensive bibliographic examination over the last 10 years on the development of heterogeneous catalysts, i.e., organometallic complexes or metal clusters immobilized in distinct inorganic supports such as zeolites, hierarchical zeolites, silicas, and clays. The methodologies used to prepare and/or modify the supports are critically reviewed, as well as the methods used for the immobilization of the active species. The applications of the heterogenized catalysts are presented, and some case-studies are discussed in detail.

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Zeolite-Y entrapped bivalent transition metal complexes as hybrid nanocatalysts: density functional theory investigation and catalytic aspects

Cited by 40 publications

References 40 publications

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol

Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies

Zeolites and Related Materials as Catalyst Supports for Hydrocarbon Oxidation Reactions

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