Monte Carlo Investigations of the Water Adsorption Behavior in MFI Type Zeolites for different Si/Al Ratios with Regard to Heat Storage Applications

Henninger, Stefan K.; Schmidt, Ferdinand; Núñez, Tomás; Henning, Hans–Martin

doi:10.1007/s10450-005-5951-2

Cited by 14 publications

(8 citation statements)

References 13 publications

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“…The effects of geometrical and chemical heterogeneities of the pore walls on the sorption, phase, and wetting behaviors of fluids in porous particles are actively researched. Within this context, the use of water to probe the surface chemistry and pore structure has been applied for both organic (e.g., carbons) − and inorganic (e.g., zeolites and molecular sieves) − nanoporous materials. Water adsorption is attractive because measurements can be performed at room temperature, with favorable kinetics.…”

Section: Introductionmentioning

confidence: 99%

“…Although water adsorption is known to be sensitive to the surface chemistry of purely microporous ZSM-5 zeolites (e.g., adsorption on strong/weak Brønsted/Lewis sites, internal defects, and external surfaces), − it has not been applied widely for the characterization of hierarchical zeolites. Mesoporous LTA zeolites prepared by carbon templating were recently reported to be more hydrophobic than solely microporous LTA .…”

Section: Introductionmentioning

confidence: 99%

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Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

Thommes¹,

2012

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Advanced physicochemical characterization of the pore structure of hierarchical zeolites, including the precise knowledge of pore size, interconnectivity, and surface properties, is crucial in order to interpret their superior performance in catalytic and adsorption applications. Postsynthetic mesopore formation by alkaline treatment of zeolites leads to simultaneous compositional changes due to the selective dissolution of silicon. By careful tuning of these effects through subsequent acid treatment, the Si/Al ratio can be restored to that of the parent zeolite. We evaluate the application of argon (87.3 K) and water (298.5 K) adsorption to assess the porous properties of mesoporous ZSM-5 zeolites with equivalent porosity, but differing composition. An accurate and combined micro/mesopore size analysis is obtained by applying NLDFT (nonlocal density functional theory) analysis on the argon isotherms. The argon adsorption data clearly reveal the two different relative pressure regions of micro-and mesopore filling of hierarchical zeolites. In contrast, the two filling regions overlap upon adsorption of water due to the hydrophobic nature of the ZSM-5 micropores and the much more hydrophilic nature of the mesopores. This indicates that water adsorption is sensitive to the Si/Al ratio, the distribution of aluminum species in the zeolite, and to the presence of polar groups on the mesopore surface. Thus, further insights into the surface and structural properties of the pores in hierarchical zeolites prepared by desilication can be gained. Based on our results, we put forward a hydrophilicity index capable of identifying differences in surface chemistry between distinct porous materials, and also between the micro-and mesopores present within hierarchically structured nanoporous materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

Thommes¹,

2012

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“…We also compared our CCFF results to those using ClayFF for CO 2 adsorption in RM 8852. In the original version of ClayFF, the parameters for NH 4 + cations are not available, so the parameters from Henninger et al were adopted. Lorentz–Berthelot mixing rules were used for cross-species interactions among CO 2 , NH 4 + cations, and zeolite framework atoms.…”

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confidence: 99%

A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO₂ Adsorption in Ammonium ZSM-5

Fang

Findley

Muraro

et al. 2019

J. Phys. Chem. Lett.

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Institute of Standards (NIST) reported CO 2 adsorption isotherms measured independently by 11 groups on reference material RM 8852, an ammonium ZSM-5 zeolite. Good reproducibility and high reliability of this experimental data provide a strong test for the ability of atomically detailed models to predict adsorption of CO 2 in zeolites. We developed force fields for CO 2 in ammonium zeolites based on first-principles calculations and also independently performed experiments with RM 8852 by microcalorimetry. At low pressures good agreement was obtained between predictions and experiments. At high pressures, however, deviations were observed. We show that the charge-balancing cations in the experimental material are the predominant source of the discrepancy between simulation and experiment at high pressures; the experimental sample treatment causes deammoniation. In addition, accounting for a small amount of noncrystalline mesoporosity in the zeolite brings predictions into much better agreement with experiments.

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“…The augmented CVFF force field parameter 59 was adopted to describe the LJ parameters for the atoms in the AlPOs framework, whereas water molecules were described by the simple SPC potential model 60 (Supplementary Table 14 ). This combination has been proven to be effective for the calculation of water-sorption isotherm in zeolite 61 , 62 . Periodic boundary conditions were considered in all three dimensions.…”

Section: Methodsmentioning

confidence: 99%

Ultralow-temperature-driven water-based sorption refrigeration enabled by low-cost zeolite-like porous aluminophosphate

Liu

et al. 2022

Nat Commun

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Thermally driven water-based sorption refrigeration is considered a promising strategy to realize near-zero-carbon cooling applications by addressing the urgent global climate challenge caused by conventional chlorofluorocarbon (CFC) refrigerants. However, developing cost-effective and high-performance water-sorption porous materials driven by low-temperature thermal energy is still a significant challenge. Here, we propose a zeolite-like aluminophosphate with SFO topology (EMM-8) for water-sorption-driven refrigeration. The EMM-8 is characterized by 12-membered ring channels with large accessible pore volume and exhibits high water uptake of 0.28 g·g−1 at P/P0 = 0.2, low-temperature regeneration of 65 °C, fast adsorption kinetics, remarkable hydrothermal stability, and scalable fabrication. Importantly, the water-sorption-based chiller with EMM-8 shows the potential of achieving a record coefficient of performance (COP) of 0.85 at an ultralow-driven temperature of 63 °C. The working performance makes EMM-8 a practical alternative to realize high-efficient ultra-low-temperature-driven refrigeration.

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Monte Carlo Investigations of the Water Adsorption Behavior in MFI Type Zeolites for different Si/Al Ratios with Regard to Heat Storage Applications

Cited by 14 publications

References 13 publications

Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO₂ Adsorption in Ammonium ZSM-5

Ultralow-temperature-driven water-based sorption refrigeration enabled by low-cost zeolite-like porous aluminophosphate

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Monte Carlo Investigations of the Water Adsorption Behavior in MFI Type Zeolites for different Si/Al Ratios with Regard to Heat Storage Applications

Cited by 14 publications

References 13 publications

Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

Surface and Pore Structure Assessment of Hierarchical MFI Zeolites by Advanced Water and Argon Sorption Studies

A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5

Ultralow-temperature-driven water-based sorption refrigeration enabled by low-cost zeolite-like porous aluminophosphate

Contact Info

Product

Resources

About

A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO₂ Adsorption in Ammonium ZSM-5