Computational characterization of zeolite porous networks: an automated approach

First, Eric L.; Gounaris, Chrysanthos E.; Wei, James Cheng‐Chung; Floudas, Christodoulos A.

doi:10.1039/c1cp21731c

Cited by 189 publications

(224 citation statements)

References 25 publications

Supporting

Mentioning

218

Contrasting

Unclassified

Order By: Relevance

“…214 First et al characterized the existing zeolite frameworks with respect to the accessible pore volumes, surface areas, PLDs and LCD. 215 First et al also screened 196 zeolite frameworks and 1690 MOF frameworks to find candidate structures for gas separations such as CO 2 /N 2 , CO 2 /CH 4 , CO 2 /H 2 and hydrocarbons such as propane/propylene and ethane/ethylene. 216,217 The screening was based on the calculation of the shape selectivity of the framework for the gases of interest using a minimum-energy pathway approach.…”

Section: High Throughput Computational Screening Of Zeolite Structuresmentioning

confidence: 99%

Zeolite membranes – a review and comparison with MOFs

et al. 2015

View full text Add to dashboard Cite

aThe latest developments in zeolite membranes are reviewed, with an emphasis on the synthesis techniques, including seed assembly and secondary growth methods. This review also discusses the current industrial applications of zeolite membranes, the feasibility of their use in membrane reactors and their hydrothermal stability. Finally, zeolite membranes are compared with metal-organic framework (MOF) membranes and the latest advancements in MOF and mixed matrix membranes are highlighted.

show abstract

Section: High Throughput Computational Screening Of Zeolite Structuresmentioning

confidence: 99%

Zeolite membranes – a review and comparison with MOFs

et al. 2015

View full text Add to dashboard Cite

show abstract

“…Pore volumes, surface areas, largest cavity and pore-limiting diameters were calculated, using ZEOMICS 29 , for each of the BET, BEE and BOT topologies. Values are compared with those from the zeolites LTA, MOR and MFI 28 .…”

Section: Methodsmentioning

confidence: 99%

“…Theoretical porosities were calculated using the ZEOMICS package 29 and are presented in Table 2 a in comparison with several well-known zeolites. Experimental measurements of thermal stability (thermogravimetric analysis, TGA ; Supplementary Fig.…”

mentioning

confidence: 99%

Lightweight nanoporous metal hydroxide-rich zeotypes

Littlefield

Weller

2012

Nat Commun

View full text Add to dashboard Cite

nanoporous materials have important industrial applications as molecular sieves, catalysts and in gas separation and storage. They are normally produced as moderately dense silicates (sio 2 ) and aluminosilicates making their specific capacities for the uptake and storage of gases, such as hydrogen, relatively low. Here we report the synthesis and characterization of lightweight, nanoporous structures formed from the metal hydroxide Be(oH) 2 in combination with relatively low levels of framework phosphate or arsenate. Three new zeotype structures are described, constructed mainly of Be(oH) 4 tetrahedra bridged through hydroxide into threemembered rings; these units link together to produce several previously unknown zeotype cage types and some of the most structurally complex, nanoporous materials ever discovered. These materials have very low densities between 1.12 and 1.37 g cm − 3 and theoretical porosities of 63-68% of their total volume thereby yielding very high total specific pore volumes of up to 0.60 cm 3 g − 1 .

show abstract

“…Belonging to the pentasil family of zeolites, it is a medium pore zeolite with channels defined by ten-membered rings. The estimated pore size of the channel is 5.4-5.6 Å and the total pore volume 0.242 cm 3 g -1 [39]. In this case, we have been using the commercial Alsi-Penta Fe/ZSM-5 zeolite (ref.…”

Section: Zsm-5 (Zeolite Socony Mobil-5) Zeolite Was First Synthesizedmentioning

confidence: 99%

Heterogeneous Fenton’s oxidation using Fe/ZSM-5 as catalyst in a continuous stirred tank reactor

Queirós

Morais

Rodrigues

et al. 2015

Separation and Purification Technology

View full text Add to dashboard Cite

This work is the first known report dealing with the heterogeneous Fenton-like process in a continuous stirred tank reactor. A Fe/ZSM-5 zeolite was used as catalyst for degradation of an azo dye (Orange II, OII)-containing solution.A parametric study was carried out to evaluate the effect of the main operating conditions in the basket reactor performance, namely temperature (in the range 10 - [H2O2]feed = 6 mM, W/Q = 200 mg.min/mL, dp2 and tresid = 90 min), it was achieved 91% of discoloration and 36% of mineralization, at steady-state. Moreover, it was found a removal of 29% in terms of the chemical oxygen demand (COD), being worth noting the improvement in the effluent biodegradability (k' -oxygen uptake rate -increased from 9.3 to 23.2 mgO2/(gVSS.h)) and the fact that the final effluent is non-toxic (0.0% of Vibrio fischeri inhibition).The stability of the catalyst performance was checked during five consecutive runs. The crucial factor for the catalyst long-term use is the leaching of iron, which in all runs reached very low levels (e.g. only 0.173 mg/L of iron for the run in the optimized conditions, corresponding to only 0.13% of leaching). The catalyst was characterized by different techniques before and after the reactions (namely SEM/EDS and N2 adsorption); textural and chemical transformations during its use can be considered negligible (except for very acidic conditions of pH = 1.5) favoring the catalytic stability of the Fe-zeolite.

show abstract

Computational characterization of zeolite porous networks: an automated approach

Cited by 189 publications

References 25 publications

Zeolite membranes – a review and comparison with MOFs

Zeolite membranes – a review and comparison with MOFs

Lightweight nanoporous metal hydroxide-rich zeotypes

Heterogeneous Fenton’s oxidation using Fe/ZSM-5 as catalyst in a continuous stirred tank reactor

Contact Info

Product

Resources

About