Shape selectivity in the adsorption of propane/propene on the all-silica DD3R

Zhu, Weidong; Kapteijn, F.; Moulijn, Jacob A.

doi:10.1039/a906465f

Cited by 76 publications

(55 citation statements)

References 10 publications

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“…1 Therefore, adsorption processes that are able to discriminate between olefins and paraffins are of great interest in this area and have been investigated in the last years. 2 Besides the 20 interest in the synthesis of ultralarge pore zeolites for catalysis, electronics and drug delivery, [3][4][5][6] a number of zeolites with small pores have been reported for olefin/paraffin separations, including Cu and/or Ag exchanged zeolites 7 and neutral all-silica [8][9][10][11] or aluminophosphate molecular sieves. 12, 13 Cu and Ag-exchanged 25 materials accomplished the gas separation process through π-complexation interaction cation-olefin, 14 while in the case of neutral zeolites and aluminophosphates the separation is based in a molecular sieve effect, 15 which presents clear benefits in terms of stability and long term operation with respect to cation-exchanged 30 zeolites.…”

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confidence: 99%

Pure silica ITQ-32 zeolite allows separation of linear olefins from paraffins

et al. 2007

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confidence: 99%

Pure silica ITQ-32 zeolite allows separation of linear olefins from paraffins

et al. 2007

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“…Of the various alternative technologies, adsorption appears to be quite promising. However, the key to development of an economically viable adsorption separation process lies in development of an adsorbent that offers an ideal adsorption capacity and selectivity for olefin/paraffin at a given temperature and pressure range [7][8][9][10][11][12].The adsorption capacities and selectivity for hydrocarbonscan then be exploited, for instance, to design temperature/pressure swing adsorption (TSA/PSA) processes for the petrochemical industry.…”

Section: Introductionmentioning

confidence: 99%

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

2015

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High demand for economically viable separation processes like adsorptive separation for mixtures of hydrocarbons drives the need for understanding the interaction of hydrocarbons with titanosilicate adsorbents, to replace the energy intensive cryogenic hydrocarbon separation.Density functional theory (DFT) was used to optimize the geometries and calculate the enthalpies for the interactions between paraffins (C 2 H 6 , C 3 H 8 ), olefins (C 2 H 4 , C 3 H 6 ) and acetylenes (C 2 H 2 , C 3 H 4 ) with a cluster model of the Engelhard titanosilicatehaving sodium extra framework cations (Na-ETS-10). The DFT calculations were performed with theM06-L exchange correlation functional and were corrected for the basis set superposition error with the counterpoise method. The calculated enthalpies for the interaction of hydrocarbons with Na-ETS-10 decrease with the decrease in the number of carbon atoms, in the order acetylenes >olefins >paraffins,and compare well with experimental data available in the literature. The enthalpies calculated at the M06-L/6-31++G** level of theory for the two extreme cases, i.e., strongest and weakest interactions, are -62.8 kJ·mol -1 (C 3 H 4 ) and -26.9 kJ·mol -1 (C 2 H 6 ).Additionally, the calculated vibrational frequencies are in good agreement with the characteristic vibrational modes of ETS-10 and of the interactions of hydrocarbons with Na + in the 12-membered channel in ETS-10.

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“…With the determined force field, we further performed a molecular simulation study on the adsorption of alkenes in four typical pure silica 8R zeolites with different pore topologies, CHA, DD3R, ITQ-3, and ITQ-32, since they have been recognized as promising candidates for the separation of alkene from olefin/paraffin mixtures in the petrochemical industry. [1][2][3][4]45 3.2.1. Zeolite Models.…”

Section: Comparison Of Alkene Adsorption Inmentioning

confidence: 99%

“…Many microporous materials such as zeolites are recognized as promising candidates for this purpose based on their adsorption and diffusion properties. [1][2][3][4][5][6][7][8][9][10][11][12] Therefore, it is important to explore the adsorption and diffusion behaviors of hydrocarbons in different zeolites. In addition to experiment, molecular simulation has proved to be a useful tool to investigate the properties of fluids confined in porous materials.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4] Although various pure silica 8R zeolites have been experimentally characterized for their alkene adsorption and olefin/paraffin separation capability, [1][2][3][4]8,15,26 theoretical studies concerning the diffusion and adsorption of alkenes in these kinds of zeolites are very scarce. 2,15,16 The only available work is that of ter Horst et al, 16 who studied the diffusion of propene in the pure-silica zeolite DD3R with the commercial program package Cerius2, and the very crude simulations on the adsorption of alkenes in the zeolites DD3R and ITQ-12 with Cerius2 as a support for the experimental measurements.…”

Section: Introductionmentioning

confidence: 99%

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A New United Atom Force Field for Adsorption of Alkenes in Zeolites

et al. 2008

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A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we performed a comparative study on the adsorption behaviors of ethene and propene in four pure-silica small-pore eight-membered-ring zeolites, CHA, DDR, ITE, and IHW (named Chabazite, DD3R, ITQ-3, and ITQ-32, respectively), characterized for their paraffin/olefin separation capability. The different macroscopic adsorption behaviors of alkenes in the four zeolites were elucidated and related to their structures with the microscopic information obtained from the molecular simulations providing useful information for further rational design of such zeolites with tailored properties.

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Shape selectivity in the adsorption of propane/propene on the all-silica DD3R

Cited by 76 publications

References 10 publications

Pure silica ITQ-32 zeolite allows separation of linear olefins from paraffins

Pure silica ITQ-32 zeolite allows separation of linear olefins from paraffins

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

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