In silico screening of zeolite membranes for CO2 capture

Krishna, Rajamani; Baten, J.M. van

doi:10.1016/j.memsci.2010.05.032

Cited by 290 publications

(309 citation statements)

References 63 publications

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“…27,29 In the literature, deviations from this Robeson upper bound have been reported for nanoporous materials. 30 Figure 2 shows, however, that nanoporous materials have a qualitatively very different behavior, in which the concept of a Robeson upper limit has little value. The reason is that the difference in solubility of guest molecules in these materials can vary orders of magnitudes, while in the Robeson upper limit, it is assumed that all materials have a similar solubility.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Large-Scale Screening of Zeolite Structures for CO₂ Membrane Separations

Kim

Abouelnasr²,

Lin³

et al. 2013

J. Am. Chem. Soc.

114

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ABSTRACT:We have conducted large-scale screening of zeolite materials for CO 2 /CH 4 and CO 2 /N 2 membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87 000 different zeolite structures, including the known IZA zeolite structures. Our novel, efficient algorithm using graphics processing units can accurately characterize both the adsorption and diffusion properties of a given structure in just a few seconds and accordingly find a set of optimal structures for different desired purity of separated gases from a large database of porous materials in reasonable wall time. Our analysis reveals that the optimal structures for separations usually consist of channels with adsorption sites spread relatively uniformly across the entire channel such that they feature well-balanced CO 2 adsorption and diffusion properties. Our screening also shows that the top structures in the predicted zeolite database outperform the best known zeolite by a factor of 4−7. Finally, we have identified a completely different optimal set of zeolite structures that are suitable for an inverse process, in which the CO 2 is retained while CH 4 or N 2 is passed through a membrane. ■ INTRODUCTIONElevated CO 2 concentrations in the atmosphere are considered to be the primary cause of global warming. 1 Because of the ever-increasing amount of CO 2 emissions and our continuing reliance on fossil fuels, it remains imperative to search for various methods to mitigate the emission process. Among many suggested solutions, carbon capture and sequestration (CCS) is emerging as a viable technique: 2 CCS consists of utilizing materials to capture CO 2 emissions from point sources such as electric power plants, cement and steel plants, or natural gas field and injecting the adsorbed CO 2 molecules to geological reservoirs. Some of the main barriers for the large-scale implementation of CCS are the energy requirements and cost of the capture process.The currently available technology uses amines to selectively absorb CO 2 . These amines are very efficient in absorption of CO 2 , but the regeneration of the amine solution is relatively energy intensive. Alternative technologies, such as adsorption by adsorbents 3 or separations using membranes, 4 have the potential to significantly reduce the energy costs. Both technologies depend on the development of novel materials that have optimal properties for a given separation, with important classes of materials being nanoporous solids, such as zeolites and metal−organic frameworks. 3,5−8 By changing the pore topology and chemical composition, one could, in principle, synthesize millions of different materials, making it difficult to experimentally characterize and test all these materials. This gives a great opportunity for molecular simulations to identify the optimal materials in silico and gui...

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Section: ■ Results and Discussionmentioning

confidence: 99%

Large-Scale Screening of Zeolite Structures for CO₂ Membrane Separations

Kim

Abouelnasr²,

Lin³

et al. 2013

J. Am. Chem. Soc.

114

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“…51 Si/Al ratio and the number of neutralizing cations inside the pores are factors that affect zeolite adsorptive properties. 51,52 The fixed pores of zeolites can also distinguish one from another. Zeolites have traditionally been used in adsorption process.…”

Section: Zeolite Membrane For Post-combustion Co 2 Capturementioning

confidence: 99%

“…However, the quadrupole moment and polarizability of the CO 2 molecule are about three times and twice those of N2 molecule, respectively. 52,53 In addition, CO 2 is more condensable than N 2 (critical temperatures are 304.1 K and 126.2 for CO 2 and N 2 , respectively). 54 Zeolite surface can interact more strongly with CO 2 compared with N 2 results in high CO 2 /N 2 selectivity.…”

Section: Zeolite Membrane For Post-combustion Co 2 Capturementioning

confidence: 99%

“…46,47,52 FAU type crystal structure has a pore size of 0.74 nm. FAU-type zeolite is divided by its Si/Al ratio into zeolite X (Si/Al < 1.5) and zeolite Y (Si/Al 1.5-3.8).…”

Section: Zeolite Membrane For Post-combustion Co 2 Capturementioning

confidence: 99%

“…al. 52 showed that FAU membrane can achieve 500 in selectivity and 10000 barrer permeability. The presence of aluminum creates negative charges in the silicon-aluminum frameworks which are neutralized by metal cations in the pore space.…”

Section: Zeolite Membrane For Post-combustion Co 2 Capturementioning

confidence: 99%

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Post combustion CO2 capture using zeolite membrane

Makertihartha

Dharmawijaya

Zunita

et al. 2017

AIP Conference Proceedings

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Abstract. Carbon dioxide emission is the major cause of global warming. It is believed that reducing carbon dioxide emission from fossil fuel combustion is the most effective way to prevent global warming. Membrane separation using zeolites offers energy efficient way to capture CO 2 compared to conventional separation techniques such as amine absorption. In general, flue gas has high temperature and mainly consisting nitrogen, water, CO 2 and traces of other compounds. These compounds have similar kinetic diameter thus simple Knudsen diffusion cannot separate CO 2 from flue gas mixture. Zeolite is beneficial to post-combustion CO 2 capture not only because it can withstand high temperature but also because of its unique sorption-diffusion separation mechanism. However, zeolite membrane faced a challenge to make it easier to fabricate. Relatively high zeolite price is also a significant hurdle to broaden its application. In order to relieve this problem, a lot of modifications have been performed. Zeolite modification by polymer has gained increased attention for post-combustion CO 2 capture application. To present a clear background, this work will present modifications of zeolite membrane using polymer. Special attention will be given to composite and mixed matrix membrane configuration. Several drawbacks and problems encountered will also be discussed.

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