Search results for "ZEOLITE"
showing 10 items of 203 documents
The benefit of multipore zeolites: Catalytic behaviour of zeolites with intersecting channels of different sizes for alkylation reactions
2009
Abstract The catalytic behaviour of two multipore zeolites containing channels of different sizes, SSZ-33 (10 windows × 12 MR) and ITQ-22 (8 × 10 × 12 MR pores), for alkylation of benzene with ethanol and benzene with isopropanol or propylene, has been studied and compared to that of zeolites with intersecting channels of the same size, ZSM-5 (10 × 10 MR channels) and Beta (12 × 12 MR channels), which are industrially used for the above-mentioned process. For the alkylation of benzene with ethanol in gas phase, ITQ-22 behaves like the 10 MR ZSM-5 with respect to ethylbenzene selectivity, while the behaviour of SSZ-33 is close to that of a 12 MR zeolite such as Beta. For the alkylation of be…
Alkylation of Benzene with Short-Chain Olefins over MCM-22 Zeolite: Catalytic Behaviour and Kinetic Mechanism
2000
Abstract Benzene alkylation with ethene and propene has been carried out under liquid-phase reaction conditions over zeolites MCM-22, Beta, and ZSM-5. MCM-22 seems to be a good catalyst for benzene alkylation especially with propene, showing high activity and stability and good selectivity. Kinetic experiments show that alkylation with propene follows an Eley–Rideal type mechanism.
Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation
2021
The very wide range of applications of LTA zeolites, including the storage of tritiated water, implies that a detailed and accurate atomic-scale description of the adsorption processes taking place in their structure is crucial. To unravel with an unprecedented accuracy the mechanisms behind the water filling in NaA, we have conducted a systematic ab initio molecular dynamics investigation. Two LTA structural models, the conventional Z4A and the reduced one ZK4, have been used for static and dynamic ab initio calculations, respectively. After assessing this reduced model with comparative static DFT calculations, we start the filling of the α and β cages by water, molecule by molecule. This …
The effect of trivalent framework heteroatoms in Cu-CHA on the Selective Catalytic Reduction of NO
2021
Abstract The effect of the trivalent framework atoms (Si4+/M3+ = 13-105) in Cu exchanged CHA-type zeolites was investigated for the selective catalytic reduction of NO with NH3. While the increased hydrophobicity of B-CHA compared to Al-CHA could make it a good candidate for low temperature SCR, the material was too unstable under reaction conditions and the exchanged Cu2+ did not remain isolated. Consequently a lower activity and selectivity than for Al-CHA were observed. Ga-CHA on the other hand showed a similar Cu2+ speciation as Al-CHA at similar Si4+/M3+ ratios. The difference in catalytic activity was remarkably small. While Ga-CHA was less stable upon hydrothermal aging, this was mar…
Propan-2-ol dehydration on H-ZSM-5 and H-Y zeolite: a DFT study
2012
The catalytic dehydration of propan-2-ol over H-Y and H-ZMS-5 aluminated zeolite models, mimicking both internal cavities and external surfaces, was studied by DFT calculations to investigate the reaction mechanism. After the adsorption of propan-2-ol on the zeolite, the dehydration mechanism starts with alcohol protonation, occurring by one acidic –OH group of the zeolite fragment, followed by a concerted β-elimination to give propene. The catalytic activity is affected by the size of the zeolite cavity, which is larger in the H-Y than in the H-ZMS-5 zeolite. The adsorption energy of the reagent, as an example, decreases in the order: H-Y cavity ≃ H-ZMS-5 surface > H-ZMS-5 cavity, pointing…
Transformation synthesis of aluminosilicate SSZ-39 zeolite from ZSM-5 and beta zeolite
2019
Aluminosilicate SSZ-39 zeolite has been successfully prepared by transformation from ZSM-5 and beta zeolite in the presence of N,N-diethyl-cis-2,6-dimethylpiperidinium hydroxide (DMPOH) under hydrothermal conditions. Catalytic tests in the selective catalytic reduction of NOx with NH3 (NH3-SCR) show that the copper-exchanged products synthesized from the interzeolite transformation exhibit excellent catalytic performance.
Cyclic metal(oid) clusters control platinum-catalysed hydrosilylation reactions : from soluble to zeolite and MOF catalysts
2020
The Pt-catalysed addition of silanes to functional groups such as alkenes, alkynes, carbonyls and alcohols, i.e. the hydrosilylation reaction, is a fundamental transformation in industrial and academic chemistry, often claimed as the most important application of Pt catalysts in solution. However, the exact nature of the Pt active species and its mechanism of action is not well understood yet, particularly regarding regioselectivity. Here, experimental and computational studies together with an ad hoc graphical method show that the hydroaddition of alkynes proceeds through Pt-Si-H clusters of 3-5 atoms (metal(oid) association) in parts per million amounts (ppm), which decrease the energy of…
Determination of benzomercaptans in environmental complex samples by combining zeolitic imidazolate framework-8-based solid-phase extraction and high…
2020
[EN] In this work, the synthesis of zeolitic imidazolate framework-8 (ZIF-8) crystals and their subsequent application as effective sorbents for extraction and preconcentration of several benzomercaptans from environmental complex samples is described. These materials were prepared by solvothermal approach varying the concentration of n-butylamine modulator to modify the surface of the metal-organic framework. The resulting materials were characterized by scanning and transmission electron microscopy, powder X-ray diffraction and Fourier transform infrared spectroscopy. The ZIF-8 material that gave the best features was selected as extractive phase and the influence of various parameters (s…
Utilisation of barium-modified analcime in sulphate removal: Isotherms, kinetics and thermodynamics studies
2017
Abstract Analcime and commercial zeolite were employed as a precursor for preparing sorbent material for SO42− removal over barium modification. Three sorbents were prepared: barium-modified analcime (ANA-Na-Ba), barium-modified acid-washed analcime (ANA-Ac-Na-Ba) and barium-modified zeolite (ZSM5-Na-Ba). Of the prepared materials, ANA-Ac-Na-Ba was the most efficient sorbent material for SO42− removal, with a maximum sorption uptake of 13.7 mg g−1 at room temperature. Batch sorption experiments were performed to evaluate the effect of initial pH, initial SO42− concentration, sorbent dosage, temperature and contact time of sorption. Several isotherms were applied to describe the experimental…
Rovibrational spectroscopy of ethylene : Stark effect : Application to ethylene in zeolites
2010
The objective of this report is to present a study as complete as possible of the Stark effect in the asymmetric top molecules of X2Y4 type possessing the D2h symmetry group and to apply it to the problem of the spectroscopy of the ethylene molecule trapped in a zeolite. For the first time, a tensorial formalism adapted to the study of the Stark effect for the O(3) D2h group chain was developed. In parallel, a computer package was worked out as a new generation of software called D2hTDS-ST using a simpler basis, allowing an economy in the calculation time. On the basis of the theoretical and computing tools as well as from the experimental spectra, recorded in the laboratory, we made a firs…