Investigating the potential of MgMOF-74 membranes for CO2 capture

Krishna, Rajamani; Baten, J.M. van

doi:10.1016/j.memsci.2011.05.001

Cited by 81 publications

(64 citation statements)

References 67 publications

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“…[22] The accuracy of IAST for estimation of binary mixture equilibrium in zeolites and MOFs has been established in a number of publications in the literature. [23] Figure 4 shows the IAST calculations of the adsorption selectivity, S ads , for equimolar C 2 H 2 /CH 4 , C 2 H 4 /CH 4 , and C 2 H 6 / CH 4 mixtures at 296 K in UTSA-33 a. The selectivities of C 2 H 4 with respect to CH 4 are in excess of 12 for a range of pressures to 100 kPa; separation of this binary mixture is therefore expected to be easy.…”

Section: Resultsmentioning

confidence: 99%

A Microporous Metal–Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature

Zhang

Xiang

et al. 2011

Chemistry A European J

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A novel three-dimensional microporous metal-organic framework Zn(4)L(DMA)(4) (UTSA-33, H(8) L=1,2,4,5-tetra(5-isophthalic acid)benzene, DMA=N,N'-dimethylacetamide) with small pores of about 4.8 to 6.5 Å was synthesized and structurally characterized as a non-interpenetrated (4,8)-connected network with the flu topology (Schläfli symbol: (4(12)6(12)8(4))(4(6))(2)). The activated UTSA-33a exhibits highly selective separation of acetylene, ethylene, and ethane from methane with the adsorption selectivities of 12 to 20 at 296 K, which has been established exclusively by the sorption isotherms and simulated breakthrough experiments, thus methane can be readily separated from their binary and even ternary mixtures at room temperature.

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Section: Resultsmentioning

confidence: 99%

A Microporous Metal–Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature

Zhang

Xiang

et al. 2011

Chemistry A European J

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127

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“…For this reason we use molecular dynamics (MD) simulation data from the literature [13,14,[16][17][18][19]] to obtain the necessary insights and inputs. For convenience, a summary of available MD simulation data, and the interpretation thereof, is provided as Supplementary Material.…”

Section: Comparing the Degree Of Correlations In Different Host Matermentioning

confidence: 99%

Investigating the influence of diffusional coupling on mixture permeation across porous membranes

Krishna¹,

Baten²

2013

Journal of Membrane Science

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“…The force-field expression closely matches the functional form of the NEMO decomposition, which allows us to fit accurately the parameters of the force field to reproduce the quantum calculations. We developed a strategy to obtain the interaction for each atom type of the MOF with CO 2 (or N 2 ).The UFF 19 or Dreiding 22 force field are used frequently to describe the interaction of gas molecules with the atoms of the MOF 16,17,23 . In these force fields, the energy of non-covalently bonded atoms is described by a Lennard-Jones potential plus Coulomb interactions.…”

mentioning

confidence: 99%

“…The UFF 19 or Dreiding 22 force field are used frequently to describe the interaction of gas molecules with the atoms of the MOF 16,17,23 . In these force fields, the energy of non-covalently bonded atoms is described by a Lennard-Jones potential plus Coulomb interactions.…”

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confidence: 99%

Ab initio carbon capture in open-site metal–organic frameworks

et al. 2012

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During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO 2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO 2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO 2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO 2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions. Most energy scenarios project a significant increase in the role of renewable energy sources 1 . These scenarios also predict an even higher increase in our energy needs. As a consequence, although the relative consumption of fossil fuels will be decreasing, in absolute terms we will continue to burn more coal. In such a scenario, carbon capture and sequestration will be one of the only viable technologies to mitigate CO 2 emissions 1,2 . At present the cost associated with the capture of CO 2 from flue gas is one of the bottlenecks in the large-scale deployment of this technology. Of particular concern is that the efficiency of a coal-fired power plant decreases by as much as 30-40% (ref. 3) because of the energy required to separate and compress CO 2 . The aim of decreasing this parasitic load has motivated the search for novel materials 4,5 .A promising class of materials is metal-organic frameworks (MOFs) 4,6 . MOFs are crystalline materials that consist of metal centres connected by organic linkers. These materials have an extremely large internal surface area and, compared to other common adsorbents, promise very specific customization of their chemistry. By changing the metal and the linker, one can in principle generate many millions of possible materials. In practice, however, we can synthesize only a very small fraction of these materials, and it is important to develop a theoretical method that supports the experimental efforts to identify an ideal MOF for carbon capture. A key aspect is the ability to predict the properties of a MOF before the material is synthesized. At present it is possible to carry out accurate quantum chemical calculations on these types of systems 7 . State-of-the-art density functional theory (DFT) calculations provide important insights into the energetics and siting of CO 2 at zero Kelvin 7 . The separation of flue gas, however, requires thermodynamic information (for example, adsorption isotherms) at flue-gas conditions (40...

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Investigating the potential of MgMOF-74 membranes for CO2 capture

Cited by 81 publications

References 67 publications

A Microporous Metal–Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature

A Microporous Metal–Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature

Investigating the influence of diffusional coupling on mixture permeation across porous membranes

Ab initio carbon capture in open-site metal–organic frameworks

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