A database of new zeolite-like materials

Pophale, Ramdas; Cheeseman, Phillip A.; Deem, Michael W.

doi:10.1039/c0cp02255a

Cited by 266 publications

(339 citation statements)

References 24 publications

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“…Because of their diverse topology resulting from various networks of the framework atoms, zeolites can be used for many different types of gas separations and storage applications. In this work, we analysed 190 experimentally realized International Zeolite Association (IZA) structures and over 87,000 predicted crystallography open database (PCOD) structures from Deem's hypothetical zeolite database 22 to search for materials suitable for methane capture. Because of the quadruple moment of CO 2 , the interaction between the CO 2 molecules and the framework atoms are generally much stronger than for the CH 4 molecules.…”

Section: Resultsmentioning

confidence: 99%

New materials for methane capture from dilute and medium-concentration sources

et al. 2013

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Methane (CH 4 ) is an important greenhouse gas, second only to CO 2 , and is emitted into the atmosphere at different concentrations from a variety of sources. However, unlike CO 2 , which has a quadrupole moment and can be captured both physically and chemically in a variety of solvents and porous solids, methane is completely non-polar and interacts very weakly with most materials. Thus, methane capture poses a challenge that can only be addressed through extensive material screening and ingenious molecular-level designs. Here we report systematic in silico studies on the methane capture effectiveness of two different materials systems, that is, liquid solvents (including ionic liquids) and nanoporous zeolites. Although none of the liquid solvents appears effective as methane sorbents, systematic screening of over 87,000 zeolite structures led to the discovery of a handful of candidates that have sufficient methane sorption capacity as well as appropriate CH 4 /CO 2 and/or CH 4 /N 2 selectivity to be technologically promising.

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Section: Resultsmentioning

confidence: 99%

New materials for methane capture from dilute and medium-concentration sources

et al. 2013

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“…From this set, we have selected 148 zeolites which have a channel system accessible to a spherical probe of 1.625 Å radii corresponding to a CH 4 molecule. We also analyze Deem's database of hypothetical zeolite frameworks; the Deem database used in this work consists of 331 171 zeolites (PCOD set), 16 from which we again select only CH 4 -accessible structures, of which there are 139 397.…”

Section: Articlementioning

confidence: 99%

“…13,14 Of these, between 314 000 and 585 000 structures are predicted to be thermodynamically accessible as aluminosilicates, which gives an even larger number of possible materials via elemental substitution and different cation exchanges. 15, 16 Databases of similar or greater magnitude can be developed for other nanoporous materials such as MOFs or ZIFs. As a result, new automated computational and cheminformatic techniques need to be developed to characterize, categorize, and screen such large databases.…”

Section: ' Introductionmentioning

confidence: 99%

“…This representation is efficiently combined with a modified Tanimoto similarity coefficient and dissimilarity-based selection algorithms to perform diversity selection of porous materials. We present an application of our approach on the International Zeolite Association (IZA) database of zeolite topologies, as well as Deem's database of hypothetical zeolites 16 and a set of computationally derived ZIF structures.…”

Section: ' Introductionmentioning

confidence: 99%

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Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

Martin

Smit

Harańczyk

2011

J. Chem. Inf. Model.

210

214

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“…21 In searching for the predictors, we used the PCOD set instead of the IZA set, as having a larger number of structures at our disposal was more useful in establishing correlations. From the PCOD set, 400 zeolites were randomly selected from an FV bin size of 50 cm 3 /kg.…”

Section: * S Supporting Informationmentioning

confidence: 99%

Predicting Large CO₂ Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

et al. 2012

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Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO 2 uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO 2 uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest-neighbor framework atom distances from 3 to 4.5 Å. These predictors extend well to different Si:Al ratios and for both Na + and Ca 2+ cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures.P orous materials such as zeolites and metal−organic frameworks are seen as promising candidates for carbon capture from postcombustion gas streams because of their selective CO 2 adsorption and large capacities. 1−5 Specifically in aluminosilicate zeolites, the addition of cations changes the adsorption properties of the zeolite structure in two important ways: (1) it creates stronger adsorption sites as a result of the additional interactions between the CO 2 molecules and the cations, and (2) it decreases the saturation uptake of CO 2 because of the reduction in the free volume. In the adsorption isotherm, the modification is reflected as an increase in the CO 2 uptake at low pressures and a decrease in the uptake at high pressures. For the purpose of postcombustion CO 2 /N 2 separation, these property changes can present an attractive tradeoff.There have been many experiments conducted on aluminosilicate zeolites that have shown significant uptake enhancement relative to the pure-silica zeolites. 6−9 Moreover, there has been simulation work that can reproduce the experimental data on a few selected International Zeolite Association (IZA) zeolites with different Si:Al ratios. 3,10,11 However, to the best of our knowledge, there is not a theory available that can tell us which properties of the pure-silica zeolites can lead to the best aluminosilicate zeolite structures. When referring to the "best" structures in this work, we use the pure-component CO 2 uptake at 0.15 bar as the quantity to be maximized, as this is of interest to the postcombustion CO 2 separations community.In our simulations, we utilized grand canonical Monte Carlo (GCMC) simulations to obtain the CO 2 uptake values at different pressures. 12−14 The aluminosilicate zeolite structures were generated by randomly replacing Si atoms with Al while adhering to Loẅenstein's rule. 15 For the Na + cations, all of the Lennard-Jones interaction parameters and atomic charges were taken from the force field of Garcı́a-Sańchez et al., 10 which has been shown to be transferrable to multiple aluminosilicate zeolites with varying Si:Al ratios. For Ca 2+ , the same LennardJones force field of Garcı́a-Sańchez et al. was used, but the charge was doubled. The positions of the cations were generated in two different ways: (1) fixed cations, where the cations were inserted one by one into the unit cell at the gl...

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A database of new zeolite-like materials

Cited by 266 publications

References 24 publications

New materials for methane capture from dilute and medium-concentration sources

New materials for methane capture from dilute and medium-concentration sources

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

Predicting Large CO₂ Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

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A database of new zeolite-like materials

Cited by 266 publications

References 24 publications

New materials for methane capture from dilute and medium-concentration sources

New materials for methane capture from dilute and medium-concentration sources

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

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Predicting Large CO₂ Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture