Advances in CO2 capture technology—The U.S. Department of Energy's Carbon Sequestration Program

Figueroa, José; Fout, Timothy; Plasynski, Sean I.; McIlvried, Howard G.; Srivastava, Ram

doi:10.1016/s1750-5836(07)00094-1

Cited by 2,015 publications

(1,325 citation statements)

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“…These overwhelming contribution suggests that, in addition to the development of energy generation processes that rely on renewable resources, carbon capture and storage (CCS) should be implemented in currently running energy generation plants [2,3]. Three major ways have been considered to reduce CO 2 emissions in combustion processes: pre-combustion CO 2 capture (after coal gasification), post-combustion CO 2 capture from power plant flue gas, and oxyfuel combustion [4].…”

Section: Introductionmentioning

confidence: 99%

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

Etxeberría-Benavides

David

Johnson

et al. 2018

Journal of Membrane Science

101

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A R T I C L E I N F O Keywords:Metal organic frameworks ZIF-94 Mixed matrix membrane CO 2 capture A B S T R A C T Carbon capture and storage (CCS) using membranes for the separation of CO 2 holds great promise for the reduction of atmospheric CO 2 emissions from fuel combustion and industrial processes. Among the different process outlines, post-combustion CO 2 capture could be easily implemented in existing power plants. However, for this technology to become viable, new membrane materials have to be developed. In this article we present the development of high performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer matrix. The CO 2 /N 2 separation performance was evaluated by mixed gas tests (15CO 2 :85N 2 ) at 25°C and 1-4 bar transmembrane pressure difference. The CO 2 membrane permeability was increased by the addition of the ZIF-94 particles, maintaining a constant CO 2 /N 2 selectivity of~22. The largest increase in CO 2 permeability of~200% was observed for 40 wt% ZIF-94 loading, reaching the highest permeability (2310 Barrer) at similar selectivity among 6FDA-DAM MMMs reported in literature. For the first time, the ZIF-94 metal organic framework crystals with particle size smaller than 500 nm were synthesized using nonhazardous solvent (tetrahydrofuran and methanol) instead of dimethylformamide (DMF) in a scalable process. Membranes were characterized by three non-invasive image techniques, i.e. SEM, AFM and nanoscale infrared imaging by scattering-type scanning near-field optical microscopy (s-SNOM). The combination of these techniques demonstrates a very good dispersion and interaction of the filler in the polymer layer, even at very high loadings.

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Section: Introductionmentioning

confidence: 99%

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

Etxeberría-Benavides

David

Johnson

et al. 2018

Journal of Membrane Science

101

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“…The advantage of nonaqueous systems is to escape the large effects of aqueous equilibria. [10] Technologies include supported liquid membranes of aqueous amine solutions, [19,20] amine-functionalized silica, [21,22] and amine enriched solid sorbents. [23] A hybrid Substituted amines are a popular choice as molecules to selectively react with and separate CO 2 from gas mixtures.…”

Section: Introductionmentioning

confidence: 99%

Computational Comparison of the Reactions of Substituted Amines with CO₂

Mindrup

Schneider

2010

ChemSusChem

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Substituted amines are a popular choice as molecules to selectively react with and separate CO2 from gas mixtures. Such separations are of particular interest, for example, for CO2 separations for carbon capture and sequestration. It is desirable to tune amine–CO2 reaction energies to suit a particular separation. Herein, we use DFT‐B3LYP simulations to characterize the products and energetics of reactions of CO2 with a range of substituted amines, considering both 1:1 and 2:1 amine/CO2 reaction stoichiometries. The results show that by adjusting both the nature and the placement of functional groups, it is possible to tune reaction energies over a substantial range. Decomposition of the 2:1 reaction into separate carbamate and ammonium formation steps shows that the Brønsted basicity and Lewis basicity towards CO2 are largely uncorrelated and provide an independent means of tuning the overall reaction energies.

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“…Frequency calculations were performed at the same level of optimisation to obtain zero-point energies (ZPE) and to ensure the absence of any negative eigenvalues. The energies so obtained were corrected for zero-point energy at 298 K. QM/MM calculations were carried out using the ONIOM 41,42 approach on the 671-atom system, with the inner 77 atoms of the QM region serving as the inner layer, treated using PM6 43 or B3LYP/6-31G(d,p) 38, 39,44 approach and the outer region using AMBER. As well as performing QM (77-atom system) and MM, QM/MM calculations in vacuo (671-atom system), the PCM solvation model 45 was also used for water, as implemented in Gaussian 09, in geometry optimisation of the QM, MM and QM/MM systems, to allow for the assessment of solvation effects on fixation free energies.…”

Section: Spinacia Oleracea) Was Obtained From the Research Collaboratmentioning

confidence: 99%

Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

2013

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We evaluate the minimum energy configuration (MM) and binding free energy (QM/MM and QM) of CO 2 to Rubisco, of fundamental importance to the carboxylation step of the reaction catalysed by Rubisco. Two structural motifs have been used to achieve this goal, one of which starts from the initial X-ray Protein Data Bank structure of Rubisco's active centre (671 atoms), and the other is a simplified, smaller model (77 atoms) which has been used most successfully, thus far, for study. The small model is subjected to quantum chemical Density functional theory (DFT) studies, both in vacuo and using implicit solvation. The effects of the protein environment are also included by means of a hybrid quantum mechanical/molecular mechanical (QM/MM) approach, using PM6/AMBER and B3LYP/AMBER schemes. Finally, linear-scaling DFT methods have also been applied to evaluate energetic features of the large motif, and the result obtained for the binding free energy of the CO 2 underlines the importance of the accurate modelling of the surrounding protein milieu using a full DFT description.

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Advances in CO2 capture technology—The U.S. Department of Energy's Carbon Sequestration Program

Cited by 2,015 publications

References 10 publications

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

Computational Comparison of the Reactions of Substituted Amines with CO₂

Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

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Advances in CO2 capture technology—The U.S. Department of Energy's Carbon Sequestration Program

Cited by 2,015 publications

References 10 publications

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer

Computational Comparison of the Reactions of Substituted Amines with CO2

Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

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Product

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Computational Comparison of the Reactions of Substituted Amines with CO₂