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At least 73 records · Page 4

In Situ Imaging of Faujasite Surface Growth Reveals Unique Pathways of Zeolite Crystallization

Zeolite crystallization occurs by complex processes involving a variety of possible mechanisms. The sol gel media used to prepare zeolites leads to heterogeneous mixtures of solution and solid states with diverse solute species. At later stages of zeolite synthesis when growth occurs predominantly from solution, classical two-dimensional nucleation and spreading of layers on crystal surfaces via the addition of soluble species is the dominant pathway. At earlier stages, these processes occur in parallel with nonclassical pathways involving crystallization by particle attachment (CPA). The relative roles of solution- and solid-state species in zeolite crystallization have been a subject of debate. Here, in this work, we investigate the growth mechanism of a commercially relevant zeolite, faujasite (FAU). In situ atomic force microscopy (AFM) measurements reveal that supernatant solutions extracted from a conventional FAU synthesis at various times do not result in growth, indicating that FAU growth predominantly occurs from the solid state through a disorder-to-order transition of amorphous precursors. Elemental analysis shows that supernatant solutions are significantly more siliceous than both the original growth mixture and the FAU zeolite product; however, in situ AFM studies using a dilute clear solution with a lower Si/Al ratio revealed three-dimensional growth of surfaces that is distinct from layer-by-layer and CPA pathways. This unique mechanism of growth differs from those observed in studies of other zeolites. Given that relatively few zeolite frameworks have been the subject of mechanistic investigation by in situ techniques, these observations of FAU crystallization raise the question whether its growth pathway is characteristic of other zeolite structures.

36 MATERIALS SCIENCE↗

Detecting Cage Crossing and Filling Clusters of Magnesium and Carbon Atoms in Zeolite SSZ-13 with Atom Probe Tomography

The conversion of methanol to valuable hydrocarbon molecules is of great commercial interest, as the process serves as a sustainable alternative for the production of, for instance, the base chemicals for plastics. The reaction is catalyzed by zeolite materials. By the introduction of magnesium as a cationic metal, the properties of the zeolite, and thereby the catalytic performance, are changed. With atom probe tomography (APT), nanoscale relations within zeolite materials can be revealed: i.e., crucial information for a fundamental mechanistic understanding. We show that magnesium forms clusters within the cages of zeolite SSZ-13, while the framework elements are homogeneously distributed. These clusters of just a few nanometers were analyzed and visualized in 3-D. Magnesium atoms seem to initially be directed to the aluminum sites, after which they aggregate and fill one or two cages in the zeolite SSZ-13 structure. The presence of magnesium in zeolite SSZ-13 increases the lifetime as well as the propylene selectivity. By using operando UV–vis spectroscopy and X-ray diffraction techniques, we are able to show that these findings are related to the suppression of aromatic intermediate products, while maintaining the formation of polyaromatic compounds. Further nanoscale analysis of the spent catalysts showed indications of magnesium redistribution after catalysis. Unlike zeolite H-SSZ-13, for which only a homogeneous distribution of carbon was found, carbon can be either homogeneously or heterogeneously distributed within zeolite Mg-SSZ-13 crystals as the magnesium decreases the coking rate. Carbon clusters were isolated, visualized, and analyzed and were assumed to be polyaromatic compounds. Small one-cage-filling polyaromatic compounds were identified; furthermore, large-cage-crossing aromatic molecules were found by isolating large coke clusters, demonstrating the unique coking mechanism in zeolite SSZ-13. Short-length-scale evidence for the formation of polyaromatic compounds at acid sites is discovered, as clear nanoscale relations between aluminum and carbon atoms exist.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions

We performed experimental and periodic density functional theory (DFT) IR spectroscopy to investigate the adsorption of acyclic olefins over both acidic and non-acidic zeolites. Two conjugated polyenes, 2,4-dimethyl-1,3-pentadiene (I) and 2,6-dimethyl-2,4,6-octatriene (II) were studied to probe organic intermediates that can form during methanol conversion, and that can lead to deactivating species known collectively as “coke.” We computed vibrational spectra using zeolite-adsorbed and gas-phase models for both neutral and protonated forms of I and II, and compared these DFT results to diffuse reflectance IR Fourier transform (DRIFT) spectra of zeolite-guest systems. Our experimental and computational results are precise enough to pinpoint that the gauche s-cis conformation of species I predominates during adsorption over de-aluminated zeolite beta. Computed zeolite-adsorbed spectra of the protonated species I and II best represent the DRIFT spectra obtained after the adsorption of the olefins on HMOR at 20 ?, with computed bands at 1543 and 1562 cm–1 for molecules I+ and II+, respectively, attributed to the allylic stretching mode, ?(C=C–C+). These computed band frequencies are within 6 cm–1 of experimental data and confirm that the interaction between neutral acyclic olefins and acidic zeolites leads to protonation of the olefin. Comparison of computed spectra of the protonated species in the gas phase to those in the zeolite indicates that the electrostatic interaction between alkenyl and alkadienyl cations and negative zeolite framework does not significantly impact the position of the allylic stretching bands. These results highlight that computed spectroscopy and thermodynamics coupled with experimental spectra can be used for elucidating complex mixtures in zeolites, and certain spectral features of adsorbed olefins can be accurately modeled by gas-phase calculations. ACKNOWLEDGMENTS BM and SMA were supported by the National Science Foundation under Award # CBET-1512442. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support (or partial support) of this research (#589978-ND5, EDH and FCJ). MDB was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Materials Science and Engineering. CJM was supported by the DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated by Battelle for the U.S. DOE. Computing resources were generously provided through PNNL’s institutional computing (PIC).

Manookian, Babgen↗

Acid Catalysis over Low-Silica Faujasite Zeolites

We report low-silica faujasite (FAU) zeolites (with Si/Al ratio of ca. 1.2–1.8) sustain framework integrity and porosity upon moderate ion exchange (0.01 M NH 4 NO 3 solution for 1 h at ambient temperature), which introduces two kinds of protons, distinctive in reactivity and coordination to the zeolite framework, within supercages (H SUP ). Moderate ion exchange limited within supercages transpires while maintaining full occupancy of Na + cations within associated sodalite cages; this in turn helps stabilize the framework of low-silica H-FAU zeolites. Protons located on site II (H 3630 ) and site III (H 3650 ) within supercages on low-silica FAU zeolites can be classified and enumerated by virtue of infrared spectroscopy, providing an opportunity to compare reactivities of these distinct protons for monomolecular protolytic reactions of propane. Protons on site II exhibit prominently higher reactivity for monomolecular propane dehydrogenation and cracking than protons on site III. Low-silica proton-form FAU zeolites (zeolite X) upon moderate ion exchange possess protons on site III that are unavailable on high-silica FAU zeolites (zeolite Y) and limit ion exchange within supercages, providing unprecedented high-temperature structural and chemical stability (>773 K) and enabling their application as solid-acid catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗

Structural Interconversion between Agglomerated Palladium Domains and Mononuclear Pd(II) Cations in Chabazite Zeolites

Palladium-exchanged zeolites are candidate materials for passive NO x adsorption in automotive exhaust aftertreatment, where mononuclear Pd cations behave as precursors to the purported NO x adsorption sites. Yet, the structures of zeolite lattice binding sites capable of stabilizing mononuclear Pd 2+ ions, and the mechanisms that interconvert agglomerated PdO and Pd domains into mononuclear Pd 2+ ions during Pd redispersion treatments, remain incompletely understood. In this work, we use a suite of spectroscopic methods and quantitative site titration techniques to characterize mononuclear and agglomerated Pd species on zeolites with varying material properties and treatment history. Aqueous-phase methods to introduce Pd onto NH 4 -form zeolites initially form mononuclear [Pd(NH 3 ) 4 ] 2+ complexes, but subsequent thermal treatments (573–723 K; air) lead to in situ formation of H 2 that first reduces Pd 2+ to metallic Pd domains, which are then oxidized by air to PdO domains. Progressive treatment of Pd-zeolites in air to higher temperatures (723–1023 K) converts larger fractions of agglomerated PdO to mononuclear Pd 2+ , as quantified by H 2 temperature programmed reduction, because higher temperature treatments facilitate Pd redispersion toward deeper locations within chabazite (CHA) crystallites, which is corroborated by complementary titrimetric and spectroscopic data. Pd-CHA zeolites synthesized with similar bulk Pd and framework Al content, but varying framework Al arrangement, provide evidence that six-membered rings (6-MR) hosting paired Al sites (Al–O–(Si–O) x –Al, x = 1, 2) stabilize Pd 2+ ions and that otherwise isolated Al sites can stabilize [PdOH] + species, identifiable by an IR OH stretch at 3660 cm –1 . These findings clarify the underlying chemical processes and gas environments that cause Pd agglomeration in zeolites and their subsequent redispersion to mononuclear Pd 2+ ions, which prefer binding at 6-MR paired Al sites in CHA, and indicate that higher temperature air treatments lead to more uniform Pd spatial distributions throughout zeolite crystallites.

36 MATERIALS SCIENCE↗

Titrating Controlled Defects into Si-LTA Zeolite Crystals Using Multiple Organic Structure-Directing Agents

Controlling defects in zeolites is crucial for tuning their adsorption and catalytic properties. In this work, we have performed an integrated zeolite synthesis, spectroscopy, and density functional theory study to test the limit of F– as a charge-balancing agent that mitigates defects in siliceous zeolites. We focused on the synthesis of siliceous zeolite LTA at 150 °C with 1,2-dimethyl-3-(4-methylbenzyl) imidazolium as the primary organic structure-directing agent (OSDA) and tetramethyl ammonium (TMA) as the secondary OSDA. By varying the amount of TMA in the synthesis gel, positive charges were titrated into the resulting as-made Si-LTA. Surprisingly, we found that greater TMA concentration does not induce more F– to enter into the zeolite. 29Si solid-state MAS NMR, Raman spectroscopy, and density functional theory suggest that this system has surpassed its capacity for F– to balance OSDA charge, and additional positive charge is balanced by Si–O– framework defects. The number of defects in the as-made Si-LTA can be precisely titrated by the amount of TMA in the zeolite structures. For the Si-LTA synthesized without TMA, framework defects formed in the early stage of crystal growth were found to heal during later crystallization, leading to defect-free Si-LTA. However, for the Si-LTA synthesized with TMA, the defects formed in early stages do not heal. A DFT thermodynamic analysis explains that crowding of Si-LTA pores by TMA impedes defect healing; this prediction is corroborated by synthesis experiments at an elevated temperature (170 °C). These results indicate that F– can have a limited capacity to balance OSDA charge in zeolite synthesis, opening up a third route to zeolite synthesis intermediate between the fluoride and hydroxide routes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Current Understanding of Mechanistic Pathways in Zeolite Crystallization

Zeolite catalysts and adsorbents have been an integral part of many commercial processes and are projected to play a significant role in emerging technologies to address the changing energy and environmental landscapes. The ability to rationally design zeolites with tailored properties relies on a fundamental understanding of crystallization pathways to strategically manipulate processes of nucleation and growth. The complexity of zeolite growth media engenders a diversity of crystallization mechanisms that can manifest at different synthesis stages. Here, in this review, we discuss the current understanding of classical and nonclassical pathways associated with the formation of (alumino)silicate zeolites. We begin with a brief overview of zeolite history and seminal advancements, followed by a comprehensive discussion of different classes of zeolite precursors with respect to their methods of assembly and physicochemical properties. The following two sections provide detailed discussions of nucleation and growth pathways wherein we emphasize general trends and highlight specific observations for select zeolite framework types. We then close with conclusions and future outlook to summarize key hypotheses, current knowledge gaps, and potential opportunities to guide zeolite synthesis toward a more exact science.

36 MATERIALS SCIENCE↗

The role of alkali metal exchange in zeolite-templated carbon synthesis

Despite great efforts to achieve ideal atomistic packing of carbon in the pore networks of even the largest pore zeolites, templating inaccuracies are ubiquitous in all presently synthesized zeolite-templated carbon (ZTC) materials. Idealized models suggest that the long-sought schwarzite-like structures could in principle be obtained by zeolite templating if the appropriate zeolite template were chosen (e.g., faujasite for D surface schwarzites) and if perfect template fidelity (insertion of a pristine layer of pure carbon directly on the surface of the zeolite) could be achieved. A requirement to achieve such structures is increased carbon density within the zeolite. We report the investigation of a series of alkali metal cation-exchanged zeolites to determine how the periodic trends in the group 1 elements influence zeolite templating, with a specific focus on the metric of structural packing density (SPD) as resolved by ex situ thermogravimetry. In a survey based on controlled synthesis temperature, time, and flow conditions, an increasing SPD was observed with decreasing cation size, an effect that is consistent with the increasing strength of cation-π interactions. Furthermore, this effect could be promising for future work to increase the SPD of ZTCs for the synthesis of closed-tube, schwarzite-like carbonaceous solids.

03 NATURAL GAS↗

Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets

In the liquid phase of heterogeneous catalysis, solvent plays an important role and governs the kinetics and thermodynamics of a reaction. Although it is often difficult to quantify the role of the solvent, it becomes particularly challenging when a zeolite is used as the catalyst. This difficulty arises from the complex nature of the liquid/zeolite interface and the different solvation environments around catalytically active sites. Here, we use ab initio molecular dynamics simulations to probe the local solvation structure and dynamics of methanol and water over MWW zeolite nanosheets with varying Brønsted acidity. We find that the zeolite framework and the number and location of the acid sites in the zeolite influence the structure and dynamics of the solvent. In particular, methanol is more likely to be in the vicinity of the aluminum (Al 3+ ) at the T4 site than at T1 due to easy accessibility. The methanol oxygen binds strongly to the Al at the T4 site, weakening the Al–O for the bridging acid site, which results in the formation of the silanol group, significantly reducing the acidity of the site. The behavior of methanol is in direct contrast to that of water, where protons can easily propagate from the zeolite to the solvent molecules regardless of the acid site location. Furthermore, our work provides molecular-level insights into how solvent interacts with zeolite surfaces, leading to an improved understanding of the catalytic site in the MWW zeolite nanosheet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unique Role of GeO 2 as a Noninvasive Promoter of Nano‐Sized Zeolite Crystals

Abstract The synthesis of zeolites with nano‐sized dimensions is often limited to a narrow design space that conventionally relies upon the design of organics to direct hierarchical materials. Here, it is demonstrated that the addition of an inorganic modifier, germanium oxide (GeO 2 ), to a zeolite growth mixture directs the formation of crystals with ultrasmall dimensions. This effect is observed for zeolites ZSM‐11 and ZSM‐5 over a range of synthesis conditions wherein the role of GeO 2 in zeolite crystallization deviates from its typical function as a heteroatom. Notably, the final products contain trace amounts of Ge, which indicates the inorganic modifier does not compete for sites in the zeolite framework based on its formation of a discrete phase that enables GeO 2 recovery. Catalytic tests using the methanol‐to‐hydrocarbons reaction reveal significant enhancement in the performance of zeolite catalysts prepared with GeO 2 compared to reported examples of nano‐sized zeolites. These findings highlight a potentially generalizable and commercially viable synthesis method to reduce mass‐transport limitations in zeolites for diverse applications.

Chemistry↗

Heat capacity and thermodynamic functions of partially dehydrated sodium and zinc zeolite A (LTA)

Zeolite A (LTA) is an industrially important zeolite that exhibits sorption-induced framework flexibility, the thermodynamics of which are poorly understood. In this work, we report heat capacity measurements on zinc and sodium zeolite A from 1.8 to 300 K and compare the heat capacity of water in sodium zeolite A with that of water in other zeolites. The heat capacity of zeolitic water varies significantly depending on the hydration level and identity of the host zeolite, and more tightly bound water exhibits strong inflections in its heat capacity curve. This suggests a combination of effects, including differences in water-framework binding strength and hydration-dependent flexibility transitions. We also report fits of the heat capacity data using theoretical functions, and we report values for $C_{P,m}^°$,$Δ_0^TS_m^°$,$Δ_0^TH_m^°$, and $Φ_m^°$ from 0 to 300 K. These results contribute to a systematic thermodynamic understanding of the effects of cation exchange, guest molecule confinement, and sorbate-dependent flexibility transitions in zeolites.

Geochemistry & Geophysics↗

Modeling and Optimization of Zeolites for Contaminant Removal from Coal Combustion Impoundment Leachates

Coal Combustion Residual (CCR) landfills in the U.S. can lead to elevated contaminant concentrations in groundwater and runoff, particularly of arsenic, boron, and selenium. Zeolites can be readily synthesized from materials contained within the coal combustion ash impoundments and can be cation-exchanged to enhance adsorption capacity, selectivity, and reactivity. However, the optimization of zeolites becomes a daunting task when accounting for the variety of Si:Al ratios, the species of extra-framework cations present, and the zeolite pore structure. Molecular simulations provide methods to study and guide the design of zeolites for the sorption of contaminants from aqueous solution. In this work, models that predict the sorption of arsenic, boron, and selenium from water using cation-exchanged zeolites. Because of the lack of experimental adsorption data for these species of contaminants, models were parametrized to reproduce the results of first-principles calculations and then used to predict sorption for zeolites for a dataset containing 6000 combinations of zeolites and sorption conditions. Machine learning was used to train a model to predict sorption for materials in this database based on the results of the molecular simulations. Next, a genetic algorithm was used to optimize zeolites for the removal of each contaminant from aqueous solution for individual impoundment sites based on contaminant concentrations reported by the Electric Power Research Institute.

Findley, John↗

Growth of zeolite crystals in the microgravity environment of space

Zeolites are hydrated, crystalline aluminosilicates with alkali and alkaline earth metals substituted into cation vacancies (Equation A) M(sub 2/n) 0-Al203-XSi02-YH20 A They have a uniform internal channel system which makes them ideal for use as catalysts and adsorbents. Presently zeolite materials constitute a 1-2 mi 11 ion dol lar/year business. Typically zeolite crystals are 3-8 µm along their characteristic dimension (e.g., edge). Larger zeolite crystals are desirable. Large crystals will allow more detail characterization of their complex crystal structures. Also, they will help improve reactor performance, may be used as membrane separators, and they should enhance basic studies in molecular diffusion in zeolites. Large zeolite crystals have been produced (100-200 µm) ; however, they have taken restrictively long times to grow. It has been proposed if the rate of nucleation or in some other way the number of nuclei can be lowered, fewer, larger crystals will be formed. provide an ideal condition to achieve rapid growth of large zeolite crystals (e.g., >l00 µm). Since settling crystals are believed to cause secondary nucleation, by limiting crystal movement by suspension in the zero gravity environment, fewer crystals will form, but they will grow larger. The objective of the project is to establish if large zeolite crystals can be formed rapidly in space.

A. Sacco, Jr.↗

Influence of Water, Vacuum, and Temperature on Surface Conditions of a Zeolite‐based Molecular Sieve

Molecular sieves such as zeolite-based materials are ubiquitous in industrial separation processes. However, there is a significant gap in understanding the surface properties and adsorption mechanisms for commercial zeolites, as most research focuses on pure zeolite powders rather than industrially relevant forms. Here, this work addresses this gap in understanding by employing advanced characterization techniques, including positron annihilation spectroscopy, X-ray diffraction, scanning electron microscopy, X-ray fluorescence spectroscopy, X-ray photoelectron spectroscopy, liquid nitrogen sorption, and Fourier-transform infrared spectroscopy, to investigate the adsorption and desorption behavior of water in commercial zeolite 13X. Our research reveals insights into the pore-filling mechanisms, the impact of material binders on adsorption properties, and the dynamics of hydration and drying processes for zeolites. Monitoring changes on a minute scale allowed the distinction between fast and slow processes leading to sample drying. The identification of positronium bound to Na + ions indicated that water molecules remain in the vicinity of Na + ions after air-drying zeolite 13X. These findings highlight the importance of various environmental conditions in restoring zeolite properties to baseline after hydration, with significant implications for optimizing industrial processes. This work sets the direction for further research aimed at developing more efficient and robust separation techniques.

Beads Binder↗

A comparative study of silver- and palladium-exchanged zeolites in propylene and nitrogen oxide adsorption and desorption for cold-start applications

Here, silver and palladium ion-exchanged BEA zeolites (Si/Al = 12.5) and silver ion-exchanged ZSM-5 zeolites (Si/Al = 15) were studied for their ability to adsorb and desorb propylene and NO under simulated diesel exhaust conditions. The adsorption experiment results demonstrated the excellent ability of bare BEA zeolites to adsorb propylene, but only a small amount of NO. The presence of H 2 O inhibited the adsorption of both C 3 H 6 and NO. Ion-exchanging BEA zeolites with Ag (1.2 and 5.1 wt.% Ag/BEA) attenuated the inhibiting effect of H 2 O on C 3 H 6 adsorption, while NO storage remained inhibited. Adsorption experiments indicated that C 3 H 6 and NO competed with each other for Pd sites with C 3 H 6 showing stronger adsorption compared to NO, whereas Ag sites preferentially adsorbed C 3 H 6 . DRIFTS data indicated the formation of nitrate, formate and acetate species on Ag and Pd, while C 3 H 6 and NO adsorption was also observed on the zeolite hydroxyl groups in the absence of H 2 O. However, the C 3 H 6 and NO adsorption on the zeolite hydroxyl groups was significantly inhibited in the presence of H 2 O. Additionally, nitrosyl, acrolein and carbonate species were formed over 1.0 wt.% Pd/BEA. The effluent analysis during the temperature-programmed desorption in the DRIFTS reactor revealed that adsorbed C 3 H 6 and NO reacted during the release to form oxidation reaction byproducts. The 1.0 wt.% Pd/BEA zeolite showed the greatest oxidation ability during desorption with the majority of stored C 3 H 6 converted to CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In situ visualisation of zeolite anisotropic framework flexibility during catalysis

Zeolites exhibit framework flexibility driving their chemical and catalytic properties. Since the zeolitic pores are extremely small, a slight strain generated in the crystal induces compelling changes in shape, connectivity, accessibility, and the framework chemical properties. These modifications affected the adsorption and desorption of reactants/products and the diffusion within the channels during reaction. Using in situ 3D Bragg coherent X-ray diffraction imaging, we unveil the dynamics of the zeolite structure during catalysis, contraction and/or expansion of its framework also known as zeolite framework flexibility. Here, we imaged three-dimensionally a single faujasite zeolite crystal during the ethanol dehydration reaction revealing anisotropic lattice dynamics simultaneously to guest molecules formation. Understanding zeolite flexibility could permit to tune zeolites properties towards potentially higher adsorption and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low temperature upcycling of polyethylene to gasoline range chemicals: Hydrogen transfer and heat compensation to endothermic pyrolysis reaction over zeolites

Selective production of gasoline ranged chemicals were of great interest in the field of plastic upcycling. Here this work reports exothermic hydrogen transfer reaction which was observed when HY zeolite was adopted to catalytic pyrolyze the polyethylene to gasoline ranged chemicals, while it was not observed when H-ZSM5 was used as catalyst. Both zeolite catalysts could significantly bring down the reaction temperature from 500 to 300–350 °C. TG-FITR analysis revealed that products obtained with HY zeolites were dominated with saturated hydrocarbons as compared to H-ZSM5 where the combination of alkanes, alkenes, and aromatics was obtained. In addition to the formation of saturated compounds, the TG-DSC analysis confirmed that, over the HY zeolites, the endothermic hydrogen transfer reaction of olefins occurred along with the pyrolysis of LDPE visibly when the zeolite ratio in the zeolite/polyethylene mixture exceeded 50% by mass. The TG results also indicated that the polyethylene undergone nearly 100% converted with very few residues. Further product analysis from batch pyrolysis by GC-MS confirmed that gasoline ranged iso-alkanes were produced over HY zeolite. This study highlighted that coupling exothermic hydrogen transfer reactions with endothermic pyrolysis could be an energy-efficient way of producing gasoline ranged chemicals. Chemical upcycling of plastics is tunable by using different zeolite combinations for the formation of desired products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗