CHA Zeolite Research Articles

Revealing Active Sites and Reaction Pathways in Direct Oxidation of Methane over Fe-Containing CHA Zeolites Affected by the Al Arrangement.

Fe-containing zeolites are effective catalysts in converting the greenhouse gases CH4 and N2O into valuable chemicals. However, the activities of Fe-containing zeolites in methane conversion and N2O decomposition are frequently conflated, and the activities of different Fe species are still controversial. Herein, Fe-containing aluminosilicate CHA zeolites with Fe species at different spatial distances affected by the arrangement of framework Al atoms were synthesized in a one-pot manner in the presence or absence of Na. The arrangement of framework Al atoms was identified by 27Al and 29Si MAS NMR spectra and thermogravimetry-differential thermal analysis (TG-DTA) curves. Ultraviolet (UV)-vis, X-ray absorption spectroscopy (XAS), and NO adsorption fourier transform infrared spectroscopy (FTIR) spectra were adopted to analyze Fe speciation. The higher proportion of Fe species in the 6 MR of Fe-CHA zeolites in the presence of Na was confirmed by the NO adsorption FTIR spectrum. The activities of proximal and distant Fe sites in reactions including direct oxidation of methane to methanol, methanol to hydrocarbon, and N2O decomposition were compared at different temperatures to provide the corresponding active sites and reaction pathways. The distant, isolated Fe and isolated proton were more active in the direct oxidation of methane to methanol and tandem conversion of methanol to hydrocarbon reactions than the proximal, isolated Fe and paired protons, respectively. Additionally, proximal, isolated Fe sites afforded higher activity in N2O decomposition. These findings guide the design of highly active catalysts in methane oxidation, methanol to hydrocarbon, and N2O decomposition reactions, addressing energy and environmental concerns.

Dynamic CO2 separation performance of nano-sized CHA zeolites under multi-component gas mixtures

To identify and evaluate promising adsorbents for CO2 separation, we synthesized CHA zeolites with different cations (Na+, K+, Cs+) and crystal sizes (45 nm – CHA45 and 500 nm – CHA500), and evaluated their explored CO2 adsorption performance from CO2/N2/He and CO2/CH4/He mixtures. Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations predicted CO2, N2, and CH4 adsorption isotherms and CO2 mobilities, respectively, which were compared to experimental data. Breakthrough curve analysis was used to assess the CO2 dynamic adsorption performance. The breakthrough curve analysis shows the smaller crystal sizes (45 nm) enhance the CO2 separation due to shorter interacrystalline diffusion pathways. Notably, Cs-CHA45 removed 2.2 times more CO2 from CO2/N2/He than Cs-CHA500. K-CHA45 showed the highest CO2/N2 selectivity (108) and achieved 841mmol g−1 for CO2 capture from N2 and 721mmol g−1 for CO2 from CH4. These findings underscore the potential of CHA nanocrystals for effective CO2 separation in various applications.

How reliable is the Real Adsorbed Solution Theory (RAST) for estimating ternary mixture equilibrium in microporous host materials?

Microporous crystalline adsorbents such as zeolites, and metal-organic frameworks (MOFs) have potential use in a wide variety of separations applications. In applications such as CO2 capture, the Ideal Adsorbed Solution Theory (IAST) often fails to provide a quantitative description of mixture adsorption equilibrium especially in cation-exchanged zeolites. The failure of the IAST is ascribable to non-compliance with one or more tenets mandated by the IAST such as (a) homogeneous distribution of adsorbates within the pore landscape, (b) no preferential location of guest species, and (c) absence of molecular clustering due to say hydrogen bonding. The focus of this article is on the reliability of the Real Adsorbed Solution Theory (RAST) models for quantitative estimation of adsorption equilibrium. Configurational-Bias Monte Carlo (CBMC) simulations are undertaken to determine the adsorption equilibrium for ternary CO2/CH4/N2, CO2/CH4/C3H8, CO2/CH4/H2, and water/methanol/ethanol mixtures in NaX, LTA-4A, CHA, DDR, and MFI zeolites. Additionally, CBMC simulations of the constituent binary pairs are used to determine the Wilson or NRTL parameters, taking due account of the dependence of the activity coefficients on the spreading pressure. Use of the binary pair Wilson or NRTL parameters allows the estimation of ternary mixture adsorption equilibrium, that is tested against the CBMC data on component loadings. In all investigated guest/host combinations, the RAST provides a good estimation of ternary mixture adsorption equilibrium.

On the Heterogeneity of Iron‐Oxo Species in Zeolites for the Oxidation of Methane to Methanol by Nitrous Oxide: A Theoretical Perspective

AbstractThe conversion of methane to methanol (MTM) represents a pivotal objective in the C1 chemical industry. Transition metals, such as iron, exchanged zeolites are one category of the most active catalysts for direct conversion of MTM. One important topic in understanding the mechanism of Fe‐zeolite catalyzed MTM is how the heterogeneity of catalytic (Fe) sites influences the system stability and reactivity. Employing DFT calculations and machine learning method, we herein studied the stability–reactivity relationship of a MTM catalytic cycle with N2O as the oxidant over Fe‐exchanged zeolites. The Fe heterogeneity was introduced by using CHA and FER zeolites and looking at a number of related Fe species (FeII, FeO, and FeOH). A strong correlation was observed between the stability of such Fe species, which is primarily determined by the formation energy of FeII, and such a stability trend remains consistent throughout the MTM catalytic cycle. The reactivity analysis then demonstrated that less stable Fe species may exhibit higher reactivities when situated in specific sites. Further machine learning analysis validated the significant relevance of activation barriers with reaction energies in the N2O decomposition step that is not sufficiently captured by the traditional one‐dimensional Brønsted–Evans–Polanyi (BEP) relationship.

Coaxial 3D Printing Enabling Mn/CHA@Pd/CHA Zeolite‐Based Core–Shell Monoliths for Efficient Passive NOx Adsorbers

AbstractPd‐based zeolites are extensively used as passive NOx adsorbers (PNA) for cold‐start NOx emissions to meet stringent emission regulations. However, optimizing adsorber design to reduce Pd usage with substitution by non‐noble metals that are prone to suffer from H2O remains a significant challenge. Herein, the core–shell Mn/CHA@Pd/CHA zeolite monoliths based on non‐noble metal/zeolite core are constructed using coaxial 3D printing technology and identified as efficient passive NOx adsorbers for the first time. In the Mn/CHA@Pd/CHA monolith, the Pd/CHA shell effectively protected the Mn active sites in the core from H2O, while the integration of the Mn/CHA core not only introduced efficient storage sites but also facilitated NOx desorption, thereby achieving comparable adsorption properties and increased the NOx desorption efficiency by 35% at 350 °C compared with that of Pd/CHA monolith. Furthermore, some non‐noble metal‐based zeolites (e.g., Co/CHA, Mn/MFI, Mn/BEA) and Pd‐based zeolites (e.g., Pd/AEI) are also employed as cores and shells respectively to fabricate a series of core–shell zeolite monoliths via coaxial 3D printing, highlighting the benefits of incorporating non‐noble metals into Pd‐based zeolites for improving adsorption and desorption behaviors. This work provides a promising strategy for designing cost‐effective PNA materials and contributes to improving the exhaust after‐treatment technology.

Organic template-free synthesis of CHA zeolite by hydrothermal conversion of magadiite with the assistance of seeds and an investigation of crystallization mechanism

This study aims to explore the process of pure CHA zeolite production by a hydrothermal magadiite transformation method, with the chemical formulation of 36 NaOH: 40 SiO2: Al2O3: 400H2O, running for 7 h at 80 °C with 12 wt% seeds. Considering various synthesis factors such as NaOH/SiO2, temperature, and seeds dosage etc., XRD, SEM, FT-IR, Solid-state MAS NMR and ESI-MS were applied to investigated to discuss the transformation behavior and mechanism in both solid and liquid phase. The results indicated that the changes of secondary building units had a formation sequence progresses from 6 R s to D6Rs, and oligomers in liquid phases would take part in the formation of CHA framework. In conclusion, the study demonstrates a novel pathway for the highly efficient and green synthesis of CHA zeolite via seed-assisted hydrothermal conversion of magadiite.

Mechanistic Study on NH3 Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations

Mechanistic Study on NH₃ Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations

Improved Synthesis of Hollow Fiber SSZ-13 Zeolite Membranes for High-Pressure CO2/CH4 Separation.

High-silica CHA zeolite membranes are highly desired for natural gas upgrading because of their separation performance in combination with superior mechanical and chemical stability. However, the narrow synthesis condition range significantly constrains scale-up preparation. Herein, we propose a facile interzeolite conversion approach using the FAU zeolite to prepare SSZ-13 zeolite seeds, featuring a shorter induction and a longer crystallization period of the membrane synthesis on hollow fiber substrates. The membrane thickness was constant at ~3 μm over a wide span of synthesis time (24-96 h), while the selectivity (separation efficiency) was easily improved by extending the synthesis time without compromising permeance (throughput). At 0.2 MPa feed pressure and 303 K, the membranes showed an average CO2 permeance of (5.2±0.5)×10-7 mol m-2 s-1 Pa-1 (1530 GPU), with an average CO2/CH4 mixture selectivity of 143±7. Minimal defects ensure a high selectivity of 126 with a CO2 permeation flux of 0.4 mol m-2 s-1 at 6.1 MPa feed pressure, far surpassing requirements for industrial applications. The feasibility for successful scale-up of our approach was further demonstrated by the batch synthesis of 40 cm-long hollow fiber SSZ-13 zeolite membranes exhibiting CO2/CH4 mixture selectivity up to 400 (0.2 MPa feed pressure and 303 K) without using sweep gas.

Improved Synthesis of Hollow Fiber SSZ‐13 Zeolite Membranes for High‐Pressure CO2/CH4 Separation

AbstractHigh‐silica CHA zeolite membranes are highly desired for natural gas upgrading because of their separation performance in combination with superior mechanical and chemical stability. However, the narrow synthesis condition range significantly constrains scale‐up preparation. Herein, we propose a facile interzeolite conversion approach using the FAU zeolite to prepare SSZ‐13 zeolite seeds, featuring a shorter induction and a longer crystallization period of the membrane synthesis on hollow fiber substrates. The membrane thickness was constant at ~3 μm over a wide span of synthesis time (24‐96 h), while the selectivity (separation efficiency) was easily improved by extending the synthesis time without compromising permeance (throughput). At 0.2 MPa feed pressure and 303 K, the membranes showed an average CO2 permeance of (5.2±0.5)×10−7 mol m−2 s−1 Pa−1 (1530 GPU), with an average CO2/CH4 mixture selectivity of 143±7. Minimal defects ensure a high selectivity of 126 with a CO2 permeation flux of 0.4 mol m−2 s−1 at 6.1 MPa feed pressure, far surpassing requirements for industrial applications. The feasibility for successful scale‐up of our approach was further demonstrated by the batch synthesis of 40 cm‐long hollow fiber SSZ‐13 zeolite membranes exhibiting CO2/CH4 mixture selectivity up to 400 (0.2 MPa feed pressure and 303 K) without using sweep gas.

Directly synthesized high-silica CHA zeolite for efficient CO2/N2 separation

Carbon dioxide capture is an effective method to mitigate climate change. Highly CO2-selective and highly moisture-resistant absorbent is essential for energy-efficient carbon capture by absorption. Herein, a highly CO2-selective and high-silica CHA zeolite in a pure lithium form (Li-SSZ-13) was synthesized using a direct synthesis method for the first time. The effects of gel n(SiO2)/n(Al2O3) ratio, gel n(SiO2)/n(Li2O) ratio and synthesis time on the crystallinity, yield, micropore volume and CO2 loading of the crystals were systematically investigated. The adsorption isotherms of CO2 and N2 were measured for directly synthesized Li-SSZ-13, conventional Na-SSZ-13 and ion-exchanged Li-Na-SSZ-13 zeolites. The dynamic breakthrough adsorption properties were measured for Li-SSZ-13 in comparison with Na-SSZ-13 and Li-Na-SSZ-13. The obtained Li-SSZ-13 exhibited a high CO2 adsorption capacity of 4.48 mmol/g and a high CO2/N2 IAST selectivity of 310 at 100 kPa and 273 K, which were 45.0% and 441% higher than Na-SSZ-13 zeolite, 24.8% and 179% higher than Li-Na-SSZ-13 zeolite, respectively. It suggests that directly synthesized Li-SSZ-13 zeolite has great potential for efficient CO2 capture from flue gas.

Synthesis‐structure‐catalysis relations in CHA zeolites applied for selective catalytic reduction of NOx with ammonia

Microporous aluminosilicate zeolites are useful industrial catalysts. However, their hydrothermal synthesis is a multistep process with complicated and unclear reactions, limiting their rational functional design. Herein, we compare the formation pathway and the structural and catalytic properties of several CHA zeolites to obtain fundamental knowledge for intentionally controlling the catalytic function of zeolites. Three CHA zeolites were synthesized using different starting silica/alumina sources in the presence of tetraethylammonium hydroxide as an inexpensive organic structure‐directing agent. FAU zeolite and an amorphous synthesis gel prepared using two different methods were used as starting materials. The obtained CHA zeolites were applied for exhaust gas purification (selective catalytic reduction of NOx with ammonia, NH3‐SCR), and their structural characteristics and formation pathways were investigated using a combination of analytical methods. Stepwise gel preparation (SGP), which divides the compositional control of the amorphous synthesis gel, promotes the decomposition of the initial additive (zeolite seed), resulting in the formation of CHA zeolites with abundant micropores and paired Al sites. This structural feature obtained using the SGP method improves the catalytic durability of the NH3‐SCR reaction. The present relationship, including different crystallization phenomena, structures, and catalytic abilities, provides useful insights into rational zeolite synthesis and its application.

Template-Free Synthesis of High Dehydration Performance CHA Zeolite Membranes with Increased Si/Al Ratio Using SSZ-13 Seeds.

Pervaporation is an energy-efficient alternative to conventional distillation for water/alcohol separations. In this work, a novel CHA zeolite membrane with an increased Si/Al ratio was synthesized in the absence of organic templates for the first time. Nanosized high-silica zeolite (SSZ-13) seeds were used for the secondary growth of the membrane. The separation performance of membranes in different alcohol-aqueous mixtures was measured. The effects of water content in the feed and the temperature on the separation performance using pervaporation and vapor permeation were also studied. The best membrane showed a water/ethanol separation factor above 100,000 and a total flux of 1.2 kg/(m2 h) at 348 K in a 10 wt.% water-ethanol mixed solution. A membrane with high performance and an increased Si/Al ratio is promising for the application of alcohol dehydration.

Sustainable preparation of highly efficient copper ferroaluminosilicate CHA zeolite for selective catalytic reduction of NOx with NH3

Copper aluminosilicate CHA zeolite has been widely applied in selective catalytic reduction of NOx with NH3 (NH3-SCR), but the formation of CuOx clusters in the zeolite catalyst strongly influence the catalytic activity at the relatively high temperatures. In this work, we have employed the coal fly ash (CFA) as a starting source for one-pot synthesis of CHA zeolite. Because the CFA contains Fe, Al, and Si species, it is finally obtained copper ferroaluminosilicate CHA zeolite (Cu/Fe-Al-CHA). Interestingly, the introduction of Fe species in the Cu/Fe-Al-CHA zeolite significantly hinders the formation of CuOx clusters in the aged zeolite catalyst, compared with a conventional Cu/Al-CHA zeolite. As a result, the activities at the temperatures of 350–450 °C in NH3-SCR over the Cu/Fe-Al-CHA zeolite is a little higher than those over the conventional Cu/Al-CHA zeolite. Characterizations of the samples show that the presence of Fe species in the CHA framework results in shifts of Cu species to high energies, compared with the conventional Cu/Al-CHA zeolite. These results mean that there are stronger interactions between Cu species and Cu/Fe-Al-CHA zeolite framework than those between Cu species and Cu/Al-CHA zeolite framework. Because the starting source is the CFA, a solid waste in the environment, it can be regarded as a sustainable preparation of highly efficient Cu/Fe-Al-CHA zeolite catalysts, which might offer a new opportunity to prepare highly efficient zeolite-based catalysts with an environmentally friendly manner.

Enhancing nucleation to synthesize Al-rich CHA zeolites under ultra-low OSDA contents: Application for heavy-duty NH3-SCR of NOx

The crystallization of Al-rich CHA zeolites with an ultra-low organic structure directing agent (OSDA) content and without using pre-crystallized FAU zeolites as Si and/or Al sources has been accomplished by controlling the nucleation step. Indeed, the use of “gel-type” seeds containing discrete nanosized CHA nanoparticles (i.e. below 100 nm) combined with the understanding of the seed-assisted crystallization mechanism has allowed the efficient preparation of Al-rich CHA materials using ultra-low methyltriethylammonium (MTEA) contents (MTEA/Si molar ratios ∼ 0.03–0.04), making this synthetic route very cost-competitive compared to recent synthesis improvements for CHA using substoichiometric contents of expensive OSDAs (i.e. N,N,N-trimethyladamantammonium, TMAda). The optimized Al-rich CHA materials, after incorporating the catalytically active copper cations, perform as ideal catalysts for the selective catalytic reduction (SCR) of NOx with ammonia relevant for heavy-duty applications.

Tungsten-doped high-silica CHA zeolite membranes with improved hydrophobicity for CO2 separation

High-silica CHA (SSZ-13) zeolites membranes, with pore size between the molecular size of CO2 and N2 or CH4, are promising for some industrial CO2 separation process. Considering water is typically present in these industrial gas feed and the negative impact of moisture on the membranes’ gas permeation, it is highly desirable to increase the surface hydrophobicity of membranes to reduce the adsorption of water. In this paper, a W-doping strategy was proposed to increase the hydrophobicity of SSZ-13 membranes by eliminating the silanols on the surface, and the W-doped high-silica CHA (W-SSZ-13) zeolite membranes were prepared for the first time. Characterizations such as SEM, XRD, and XPS confirmed the successful incorporation of W into CHA membrane. The incorporation of W reduced the pore mouth size, and the W-SSZ-13 zeolite membranes showed improved CO2/N2 and CO2/CH4 separation performance. After W-doping, the maximum separation factors (αmax) for the CO2/N2 mixture with equimolar composition under dry conditions increased from 8.8 to 16.9, and for the equimolar CO2/CH4 mixture, the value increased from 105.9 to 176. The W-SSZ-13 membranes also showed better separation performance under wet conditions. For both systems, the W-SSZ-13 membrane showed higher αmax and less CO2 permeance reductions, indicating a more resistance in wet conditions.

Designing a Ce/In-CHA OXZEO catalyst for high-efficient selective catalytic reduction of nitrogen oxide with methane

Selective catalytic reduction of nitrogen oxides with methane (CH4-SCR) has emerged as a promising technology for mitigating exhaust emissions from natural gas vehicles, while its insufficient catalytic activity and durability are key barriers to application. In this study, novel Ce/In-CHA OXZEO catalysts were prepared, demonstrating exceptional catalytic performance and stability in the CH4-SCR reaction. Over these OXZEO catalysts, indium species predominantly existed in the form of InO+ and InxOy within the CHA zeolite framework, while CeO2 nanoparticles primarily resided as an external layer. During the CH4-SCR reaction, NO oxidation to form NO2 and nitrate species was triggered by CeO2, which further enhanced the activation of CH4 on InO+ sites, thus boosting the low-temperature CH4-SCR process by facilitating the formation of the key intermediate CH3NO2. The synergy between InO+ and CeO2 underscores the exceptional performance and stability of the Ce/In-CHA with a low SiO2/Al2O3 ratio in reducing NOx and CH4 emissions.

Dependence of the Al Distribution in CHA Zeolite on the Presence of Na+ during the Synthesis. An EPR Investigation of Cu Species in CuCHA

AbstractCopper‐exchanged zeolites, such as CuCHA are active catalysts for removing NO and NO2 from automotive exhaust. The zeolite synthesis is decisive for the aluminium distribution in the framework and the properties of the catalyst. We have applied in‐situ EPR spectroscopy on CuCHA based on CHA synthesized in four different ways. We found that different mineralizing agents led to differences in the Cu distribution in the final product. Several distinct Cu sites were present after thermal activation according to the EPR spectra and we found that the presence of Na+ during the synthesis boosted the forming of “paired” Al close to Cu, but at the same time limited the ion‐exchange capacity and the redox activity. Two types of well‐defined EPR spectra were found, Site A and Site B. Site B was redox active and catalytically active for all investigated materials whereas the properties of Site A depended on the CHA material and consisted of two subtypes distinguished by their reactivity towards NO and NH3. Studies with isotope labeled NH3 showed that the system was highly dynamic. In‐situ EPR was proved to be an excellent spectroscopic technique to investigate the Cu distribution directly and investigate the Al distribution indirectly for CuCHA zeolites.

Effects of cage topology on ethylene adsorption mechanism in silver exchanged CHA and RHO zeolites: An Inelastic Neutron Scattering and Density Functional study

Zeolite-based adsorbents have been successfully used for many challenging separations due to their tunable properties. A particularly notable application involves the separation of light olefins from paraffins, wherein the molecular sieving properties of zeolites play a pivotal role. Additionally, the selective interaction of alkenes with transition metal cations, positioned within the channels and cavities of microporous zeolites, further enhances separation capabilities.This study aims to comprehensively characterize the interactions between ethylene and Ag+ exchanged zeolites, employing a multidisciplinary approach, combining Inelastic Neutron Scattering (INS), Infrared (IR) spectroscopy, Nuclear Magnetic Resonance (NMR), UV–Vis and Density Functional Theory (DFT) calculations. CHA and RHO, zeolites largely applied in gas separation processes, were chosen due to their similar small pore sizes and pore volume, but different cavity shapes and flexibilities.The interpretation of derived DFT Electron Density Difference, experimentally supported by 13C Solid State NMR results, provide an understanding of each framework’s role during the charge transfer mechanisms between ethylene and transition metal species. Specific deformations in the flexible framework of zeolite RHO explain a blueshift of the band at 400 cm−1 in the librational region of INS spectra compared to CHA. This structural change in RHO, represented by the conic shape of the cage 8-ring side pockets, increases steric effects over the adsorbate while rendering the metallic adsorption center less exposed within the zeolite’s cavity, finally leading to a weaker adsorption energy. The redshift of C=C stretching frequencies observed by IR spectroscopy and DFT calculations, as well as C=C and C-H bond lengthening of ethylene confirm the formation of π-complexes on silver in both zeolites and allowed a further evaluation of the effects of the different frameworks cages on the aforementioned interaction.

An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites.

The partial oxidation of methane to methanol catalyzed by Cu-exchanged zeolites involves at present a three-step procedure that requires changing reaction conditions along the catalytic cycle. In this work we present an alternative catalytic cycle for selective methane conversion to methanol using as active species small Cu5 clusters supported on CHA zeolite. Periodic DFT calculations show that molecular O2 is easily activated on Cu5 clusters producing bi-coordinated O atoms able to dissociate homolytically a CH bond from CH4 and to react with the radical-like non-adsorbed methyl intermediate formed producing methanol, while competitive overoxidation to CO2 is energetically disfavored. The present mechanistic study opens a new avenue to design catalytic materials based on their ability to stabilize radical species.

A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR.

One of the main limitations in supporting experimental characterization of Al siting/pairing via modelling is the high computational cost of ab initio calculations. For this reason, most works rely on static or very short dynamical simulations, considering limited Al pairing/siting combinations. As a result, comparison with experiment suffers from a large degree of uncertainty. To alleviate this limitation we have developed neural network potentials (NNPs) which can dynamically sample across broad configurational and chemical spaces of sodium-form aluminosilicate zeolites, preserving the level of accuracy of the ab initio (dispersion-corrected metaGGA) training set. By exploring a wide range of Al/Na arrangements and a combination of experimentally relevant Si/Al ratios, we found that the 23Na NMR spectra of dehydrated high-silica CHA zeolite offer an opportunity to assess the distribution and pairing of Al atoms. We observed that the 23Na chemical shift is sensitive not only to the location of sodium in 6- and 8MRs, but also to the Al-Sin-Al sequence length. Furthermore, neglect of thermal and dynamical contributions was found to lead to errors of several ppm, and has a profound influence on the shape of the spectra and the dipolar coupling constants, thus necessitating the long-term dynamical simulations made feasible by NNPs. Finally, we obtained a predictive regression model for the 23Na chemical shift in CHA (Si/Al = 35, 17, 11) that circumvents the need for expensive NMR density functional calculations and can be easily extended to other zeolite frameworks. By combining NNPs and regression methods, we can expedite the simulations of NMR properties and capture the effect of dynamics on the spectra, which is often overlooked in computational studies despite its clear manifestation in experimental setups.