Transient breakthroughs of CO2/CH4 and C3H6/C3H8 mixtures in fixed beds packed with Ni-MOF-74

Chen, De-Li; Shang, Hao; Zhu, Weidong; Krishna, Rajamani

doi:10.1016/j.ces.2014.07.008

Cited by 51 publications

(37 citation statements)

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“…Intracrystalline diffusion resistances are of negligible importance for MgMOF-74, NiMOF-74, and NaX zeolites, that have characteristics pore dimensions larger than 7.4Å. Detailed analyses of the breakthrough experimental data of Chen et al 24 and Yu et al 26 conrm that intra-particle diffusion limitations are of negligible for NiMOF-74 and Kureha carbon. The situation with Cu-SSZ13 zeolite is different; this cage-type zeolite has the CHA topology and consists of consists of 316Å 3 sized cages separated by 3.8Å Â 4.2Å sized windows.…”

Section: Co 2 /N 2 Separationsmentioning

confidence: 99%

“…Another set of experimental breakthroughs are for 50/50 CO 2 /CH 4 mixtures in bed packed with NiMOF-74 and Kureha carbon measured in the same set-up and reported by Chen et al 24 and Yu et al; 26 see Fig. 13b.…”

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confidence: 99%

“…† The validity of the breakthrough simulation methodology has been established by detailed comparisons with experimental data for a wide variety of guest/ host combinations. [21][22][23][24][25][26] For all the simulations reported in this article we choose: adsorber length, L ¼ 0. For a 50/50 mixture feed to a bed packed with PCP-33 operating at a total pressure of 100 kPa and 298 K, the transient development of concentrations of CO 2 , and C 2 H 2 along the length of the adsorber are shown in Fig.…”

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Methodologies for evaluation of metal–organic frameworks in separation applications

2015

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Metal-organic frameworks (MOFs) offer considerable potential for separating a wide variety of mixtures. For any given separation, there are several MOFs that could be employed. Therefore, there is a need for reliable procedures for screening and ranking MOFs with regard to their anticipated performance in fixed-bed adsorbers, commonly used in industry. Such fixed-bed adsorbers are invariably operated in a transient mode. The separation performance of fixed-bed adsorbers is governed by a number of factors that include adsorption selectivity, uptake capacity, and intra-crystalline diffusion limitations. We undertake a detailed analysis of the separations of several mixtures that include: C 2 H 2 /CO 2 , CO 2 /N 2 , CO 2 /CH 4 , H 2 S/ CO 2 /CH 4 , H 2 /CO 2 /CO/CH 4 /N 2 , Xe/Kr, C 2 H 2 /C 2 H 4 , C 2 H 4 /C 2 H 6 , C 3 H 6 /C 3 H 8 , O 2 /N 2 , N 2 /CH 4 , hexane isomers, xylene isomers, and styrene/ethylbenzene. For each separation, we compare the performance of a few carefully selected MOFs by using transient breakthrough simulations that are representative of practical operations. These case studies demonstrate that screening MOFs on the basis of adsorption selectivity alone, as is common practice, often leads to wrong conclusions as regards their separation capability in fixed-bed adsorbers. High uptake capacities often compensate for low selectivities.Conversely, low uptake capacities diminish the separation performance of MOFs with high selectivities.Intra-crystalline diffusion limitations lead to distended breakthroughs, and diminished productivities in a number of cases. We also highlight the possibility of harnessing intra-crystalline diffusion limitations to reverse the adsorption selectivity; this strategy is useful for selective capture of nitrogen from natural gas, and in air separations.

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Section: Co 2 /N 2 Separationsmentioning

confidence: 99%

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Methodologies for evaluation of metal–organic frameworks in separation applications

2015

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“…[58][59][60][61][62][63][64] The performance of industrial xed bed adsorbers is dictated by a combination of adsorption selectivity and uptake capacity. The proper combination of both of these factors is obtained by the use of breakthrough calculations.…”

Section: ) Atmentioning

confidence: 99%

A stable metal–organic framework with suitable pore sizes and rich uncoordinated nitrogen atoms on the internal surface of micropores for highly efficient CO₂ capture

Bao

Krishna

et al. 2015

J. Mater. Chem. A

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Disclaimer/Complaints regulationsIf you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library: http://uba.uva.nl/en/contact, or a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible. biphenyl-4-carboxylic acid), with uncoordinated N atoms on its internal surface was solvothermally synthesized and structurally characterized. This metal-organic framework (MOF) exhibited high CO 2 uptake of 79.9 cm 3 cm À3 at 298 K and 100 kPa, as well as excellent adsorption selectivity for CO 2 over CH 4 and N 2 . Particularly, its exceptionally high selectivity of CO 2 over N 2 at 298 K has ranked NENU-520 among the highest MOFs for selective CO 2 separation. Furthermore, the potential application of NENU-520 for the fixed bed pressure swing adsorption (PSA) separation of CO 2 from CH 4 and N 2 has been validated via simulated breakthrough experiments. The small channel with the size of 3.6Å, combined with CO 2 -accessible free nitrogen atoms directed toward the inner surface, is believed to contribute to its high CO 2 uptake capacity and selectivity. Thus, this work represents a unique way to target MOF materials for highly selective CO 2 separation by incorporating CO 2 -philic functional sites on pore surfaces, and at the same time optimizing pore sizes.

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“…[ 65,76,78,79 ] Geier et al [ 79 ] demonstrated from adsorption-isotherm data and breakthrough experiments collected on the Mg-, Mn-, Fe-, Co-, Ni-, and Zncontaining analogs that the highest achievable separation selectivity for ethane/ethylene and propane/propylene could be realized with the Fe 2+ and Mn 2+ analogs, respectively (from 318 to 358 K). In a recent study, Lee et al [ 65 ] utilized vdW-DF2 with Hubbard U corrections to assess 140 unique systems; they studied 10 metal-substituted M 2 (dobdc) analogs, both hypothetical and known, and their interactions with 14 different small molecules, including C1-C3 hydrocarbons.…”

Section: Research Newsmentioning

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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Transient breakthroughs of CO2/CH4 and C3H6/C3H8 mixtures in fixed beds packed with Ni-MOF-74

Cited by 51 publications

References 57 publications

Methodologies for evaluation of metal–organic frameworks in separation applications

Methodologies for evaluation of metal–organic frameworks in separation applications

A stable metal–organic framework with suitable pore sizes and rich uncoordinated nitrogen atoms on the internal surface of micropores for highly efficient CO₂ capture

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

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Transient breakthroughs of CO2/CH4 and C3H6/C3H8 mixtures in fixed beds packed with Ni-MOF-74

Cited by 51 publications

References 57 publications

Methodologies for evaluation of metal–organic frameworks in separation applications

Methodologies for evaluation of metal–organic frameworks in separation applications

A stable metal–organic framework with suitable pore sizes and rich uncoordinated nitrogen atoms on the internal surface of micropores for highly efficient CO2 capture

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

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A stable metal–organic framework with suitable pore sizes and rich uncoordinated nitrogen atoms on the internal surface of micropores for highly efficient CO₂ capture