Evaluating different classes of porous materials for carbon capture

Huck, Johanna M.; Lin, Li‐Chiang; Berger, Adam H.; Shahrak, Mahdi Niknam; Martin, Richard L.; Bhown, Abhoyjit S.; Harańczyk, Maciej; Reuter, Karsten; Smit, Berend

doi:10.1039/c4ee02636e

Cited by 196 publications

(217 citation statements)

References 74 publications

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“…30,46 The CO 2 /N 2 selectivities are determined using the ideal adsorbed solution theory (IAST) 47,48 and taken from previous work. 13,32 These studies have shown that these assumptions give reasonable predictions for CO 2 /N 2 binary mixtures. The simulations in this work are performed using existing force fields.…”

Section: Methodsmentioning

confidence: 99%

“…the energy output parasitized by CCS. 32 Although the parasitic energy of some nanoporous materials is lower than for amine scrubbing, still some 20-30% of the power plant's energy output would be used for CCS, corresponding to $40-$60 per tonne of CO 2 abated. 33 Additionally, H 2 O in the exhaust stream has a detrimental effect on the performance of most nanoporous materials that have been proposed for CCS in the past, because most of the adsorption sites for CO 2 are fully saturated with H 2 O instead.…”

Section: Introductionmentioning

confidence: 99%

“…The CO 2 uptake and CO 2 /N 2 selectivity of nanoporous materials drop significantly with temperature, so the incoming stream is cooled, typically to 325 K. In step 2, the CO 2 saturated bed is taken out of the exhaust gases and regenerated by heating, applying a vacuum or both. 31,32 Either way, an energy penalty is imposed on the process, lowering the power output of the plant, which is indicated with the orange arrow in Fig. 1(A).…”

Section: Introductionmentioning

confidence: 99%

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Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Joos

Lejaeghere

Huck

et al. 2015

Energy Environ. Sci.

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Carbon capture & sequestration (CCS) could reduce CO 2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be selective for the CO 2 /N 2 separation, is drastically reduced due to the competitive adsorption with H 2 O. Taking advantage of the power plant's waste heat to perform CCS while at the same time surmounting the negative effect of H 2 O is therefore an attractive idea. We propose an upside-down approach for CCS in nanoporous materials, high-temperature adsorption & low-temperature desorption (HALD), that exploits the temperature-dependent competitive adsorption of CO 2 and H 2 O. First, we provide a theoretical background for this entropy-driven behavior and demonstrate under what conditions competitive adsorption can be in favor of CO 2 at high temperature and in favor of H 2 O at low temperature. Then, molecular simulations in all-silica MFI provide a proof of concept. The International Zeolite Association database is subsequently screened for potential candidates and finally, the most promising materials are selected using a post-Pareto search algorithm. The proposed post-Pareto approach is able to select the material that shows an optimal combination of multiple criteria, such as CO 2 /H 2 O selectivity, CO 2 /N 2 selectivity, CO 2 uptake and H 2 O uptake. As a conclusion, this work provides new perspectives to reduce the energy requirement for CCS and to overcome the competitive adsorption of H 2 O. Broader contextUtilizing the residual heat of a power plant's flue gas to capture the CO 2 from this CO 2 /N 2 /H 2 O mixture could drastically reduce the energy requirement of carbon capture and sequestration (CCS). The novel approach to CCS presented here, high-temperature adsorption & low-temperature desorption (HALD) of CO 2 in zeolites, exploits the temperature-dependent competitive adsorption of CO 2 and H 2 O. A theoretical model demonstrates that differences in the adsorption enthalpy and entropy for CO 2 and H 2 O can favor CO 2 adsorption at high temperature and H 2 O uptake at low temperature. Using Grand Canonical Monte Carlo simulations, we perform a screening of the existing zeolite topologies to assess their adsorption properties. Afterwards, a post-Pareto analysis identifies the most promising materials. The proposed HALD behavior can be used in a temperature-swing process, which would not require the input of energy for regeneration, but instead would recover the CO 2 by saturating the material with water. In addition, the deeper understanding of the entropy-driven competitive adsorption of CO 2 and H 2 O opens new perspectives to overcome the detrimental effect of water.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Joos

Lejaeghere

Huck

et al. 2015

Energy Environ. Sci.

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“…DFT calculations accounting for vdW interactions quantitatively corroborate and rationalize the observations regarding intramolecular CO 2 angles and trends in relative geometric properties and heats of adsorption in the M 2 (dobdc)-CO 2 adducts ( Table 1 ). Huck et al [ 70 ] compared the different metals in their performance for carbon capture and showed that for an ideal dry fl ue-gas mixture, the Mg version of M 2 (dobdc) performed optimally. However, Lin and co-workers [ 56 ] showed that the presence of a trace amount of water makes Mg 2 (dobdc) lose its selectivity.…”

Section: Co 2 Adsorption In the M 2 (Dobdc) Seriesmentioning

confidence: 99%

Understanding Small‐Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory

et al. 2015

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are intensive scientifi c efforts focused on the development of new physical adsorbents that might enable more energetically favorable gas separation, relative to traditional distillation or absorption processes. This feat is not easy, as the differences in the molecules of interest, such as CO 2 and N 2 -the main components in a postcombustion fl ue gas, are minimal. [ 2,3 ] As such, these separations require tailor-made adsorbent materials with molecule-specifi c chemical interactions on their internal surface. [ 4,5 ] Metal-organic frameworks (MOFs) are a particularly attractive class of porous adsorbents that are under intense investigation for gas separation due to their unmatched structural versatility. Many stable, 3D frameworks that offer unprecedented internal surface areas and the selective adsorption of a wide range of small guest molecules have been discovered. [ 6 ] The molecular nature of the organic ligand in an MOF provides a convenient modular approach to their synthesis and facile chemical tunability, creating a surge towards the directed design of new materials ( Figure 1 ). [7][8][9] Through judicious selection of the ligand and metal, which control pore size/shape and MOF-adsorbate interactions, MOF uptake properties, Metal-organic frameworks (MOFs) have gained much attention as nextgeneration porous media for various applications, especially gas separation/ storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specifi c applications, the interactions between guest molecules and the internal surface of the framework must fi rst be understood. A combined experimental and theoretical approach is presented, which proves essential for the elucidation of small-molecule interactions in a model MOF system known as M 2 (dobdc) (dobdc 4− = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, or Zn), a material whose adsorption properties can be readily tuned via chemical substitution. It is additionally shown that the study of extensive families like this one can provide a platform to test the effi cacy and accuracy of developing computational methodologies in slightly varying chemical environments, a task that is necessary for their evolution into viable, robust tools for screening large numbers of materials.

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“…However, many kinds of solid adsorbents are under consideration (Wang et al, 2014a;Huck et al, 2014), based on a variety of solid substrates (Kong et al, 2015;Hao et al, 2013;Plaza et al, 2012): the potential application of the analysis is therefore broad.…”

Section: Introductionmentioning

confidence: 99%

Selective strategy for solid sorbent replacement in CCS

Colantuono

Cockerill

2017

Chemical Engineering Research and Design

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Please cite this article as: Giuseppe Colantuono, Timothy Cockerill, Selective strategy for solid sorbent replacement in CCS, (2017), http://dx.doi.org/10. 1016/j.cherd.2017.01.030 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Page 1 of 21A c c e p t e d M a n u s c r i p tThe continuous replacement of solid sorbent in post-combustion CCS loops is modeled. The known method removes/replaces a constant amount of sorbent after each iteration. Known method discards fresher material, too, as the looping sorbent is fully mixed. We can sort removed CO2-loaded sorbent: the fresher is denser due to higher capacity. Our novel strategy puts freshest sorbent back; we compute the reduced need of sorbent. *Research HighlightsPage 2 of 21 AbstractAn innovative method for sorbent replacement in the looping of a generic solid sorbent for post-combustion carbon capture and sequestration (CCS) is introduced. First, the standard replacement method is revisited with some original results presented. A new strategy is then modeled, aimed at selectively replacing the material as it degrades. This method exploits the density difference, after adsorption, between relatively fresh, CO 2 -laden sorbent and relatively degraded material, with small residual adsorption capacity. The model is then applied to values of degradation rate within the experimental range available in scientific literature for silica-supported amines (SSA). The selective removal strategy ideally allows a saving of 37% of the sorbent with respect to the standard, undifferentiated replacement considered in first place, while keeping the same adsorptive capacity of the system.

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Evaluating different classes of porous materials for carbon capture

Abstract: We screen a wide selection of nano-porous materials with respect to CO2 capture from flue gas by employing the metric of parasitic energy designed to comprise the entire CCS process.

Cited by 196 publications

References 74 publications

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Understanding Small‐Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory

Selective strategy for solid sorbent replacement in CCS

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