Putting the Squeeze on CH<sub>4</sub> and CO<sub>2</sub> through Control over Interpenetration in Diamondoid Nets

Elsaidi, Sameh K.; Mohamed, Mona H.; Wojtas, Łukasz; Chanthapally, Anjana; Pham, Tony; Space, Brian; Vittal, Jagadese J.; Zaworotko, Michael J.

doi:10.1021/ja500005k

Cited by 108 publications

(81 citation statements)

References 51 publications

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“…Applying the virial method 42 on the experimental CH 4 sorption isotherms yielded an initial Q st value of 24.0 kJ mol –1 . 39 This value is considerably higher than those found for CH 4 sorption in covalent–organic frameworks (COFs) and MOMs with open-metal sites. In addition, a literature survey of MOMs with high Q st values for CH 4 reveals that the aforementioned value for dia-7i-1-Co is currently the highest of all MOMs synthesized thus far.…”

Section: Introductionmentioning

confidence: 78%

“…Low-pressure CO 2 and CH 4 sorption isotherms in dia-7i-1-Co for experiment (circle) 39 and simulation (square) at 298 K (CO 2 = cyan; CH 4 = red) and 273 K (CO 2 = green; CH 4 = blue).…”

Section: Resultsmentioning

confidence: 99%

“…The experimental Q st values (taken from ref (39)) shown here for both sorbates were calculated using the virial method.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

et al. 2014

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Grand canonical Monte Carlo (GCMC) simulations of CO2 and CH4 sorption and separation were performed in dia-7i-1-Co, a metal–organic material (MOM) consisting of a 7-fold interpenetrated net of Co2+ ions coordinated to 4-(2-(4-pyridyl)ethenyl)benzoate linkers. This MOM shows high affinity toward CH4 at low loading due to the presence of narrow, close fitting, one-dimensional hydrophobic channels—this makes the MOM relevant for applications in low-pressure methane storage. The calculated CO2 and CH4 sorption isotherms and isosteric heat of adsorption, Qst, values in dia-7i-1-Co are in good agreement with the corresponding experimental results for all state points considered. The experimental initial Qst value for CH4 in dia-7i-1-Co is currently the highest of reported MOM materials, and this was further validated by the simulations performed herein. The simulations predict relatively constant Qst values for CO2 and CH4 sorption across all loadings in dia-7i-1-Co, consistent with the one type of binding site identified for the respective sorbate molecules in this MOM. Examination of the three-dimensional histogram showing the sites of CO2 and CH4 sorption in dia-7i-1-Co confirmed this finding. Inspection of the modeled structure revealed that the sorbate molecules form a strong interaction with the organic linkers within the constricted hydrophobic channels. Ideal adsorbed solution theory (IAST) calculations and GCMC binary mixture simulations predict that the selectivity of CO2 over CH4 in dia-7i-1-Co is quite low, which is a direct consequence of the MOM’s high affinity toward both CO2 and CH4 as well as the nonspecific mechanism shown here. This study provides theoretical insights into the effects of pore size on CO2 and CH4 sorption in porous MOMs and its effect upon selectivity, including postulating design strategies to distinguish between sorbates of similar size and hydrophobicity.

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Section: Introductionmentioning

confidence: 78%

“…Low-pressure CO 2 and CH 4 sorption isotherms in dia-7i-1-Co for experiment (circle) 39 and simulation (square) at 298 K (CO 2 = cyan; CH 4 = red) and 273 K (CO 2 = green; CH 4 = blue).…”

Section: Resultsmentioning

confidence: 99%

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Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

et al. 2014

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“…[1][2][3][4][5][6] Diamondoids have recently acquired great interest owing to their important role in industrial chemicals, in particular, for building up organic crystals with large cavities and useful physical and chemical properties. [7][8][9][10][11][12] The simplest member of the diamondoid group is the adamantane molecule, C 10 H 16 , which is a rigid molecule with point group symmetry T d formed by 10 carbon atoms arranged as a single diamond cage surrounded by 16 hydrogen atoms. 13 Recently, adamantane derivative molecules have been used for gel systems by mixing 1-adamantanecarboxilic acid and 1-adamantylamine owing to the hydrogen bonding between carboxylic acid and amine groups.…”

Section: Introductionmentioning

confidence: 99%

Phase Transition in Hydrogen-Bonded 1-Adamantane-methanol

Hassine

Négrier

Barrio

et al. 2015

Crystal Growth & Design

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The polymorphism of 1-adamantane-methanol C 11 H 18 O has been investigated by differential thermal analysis and single-crystal and powder X-ray diffraction. Below the melting temperature (389.5 ± 0.4 K), this compound exhibits an orthorhombic phase (Phase I, Pnnm, Z=12, Z'=1.5). The melting enthalpy was determined to be 20.5 ± 0.4 kJ mol −1 , i.e.,with an entropy change of (6.34 ± 0.13)R, which is much higher than the quoted value fromTimmermans for the melting orientationally disordered phases (2.5R), thus supporting the orientationelly ordered character of phase I. This orthorhombic phase I exhibits a statistical disorder of the hydrogen atom related to the oxygen atom, due to the position of one independent molecule on the mirror. At ca. 272 K, phase I transforms continuously through an order-disorder transition to a low-temperature monoclinic phase II (P2 1 /n, Z=12, Z'=3). The monoclinic and orthorhombic phases are related by a group-subgroup relationship, which perfectly agrees with the continuous character of the II to I transition. Moreover, by a convenient choice of an order parameter related to the continuous tilt of the c-axis, the critical exponent for this transition is found to be close to the theoretical prediction of 3D-Ising model (with a critical exponent is of ca. 0.27).

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“…The design and construction of Co(II)-based metal-organic frameworks (MOFs) is of current interest in the elds of supramolecular chemistry and crystal engineering [1][2][3][4][5]. It is well known that exible multicarboxylate acids, such as o-phenylenediacetic acid (H 2 phda) [6][7][8][9], are widely used to link metals to produce MOFs.…”

Section: Discussionmentioning

confidence: 99%

Crystal structure of poly[aqua(μ₂-2,5-bis(4-pyridyl)-1,3,4-oxadiazole-κ² N,N)(μ₂-1,3-phenylenediacetato-κ³ O,O′:O′′)cobalt(II)], C₂₂H₁₈CoN₄O₆

Liu

2016

Zeitschrift Für Kristallographie - New Crystal Structures

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CCDC no.: 1469999Tables 1-3 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. Source of materialO-phenylenediacetic acid (H 2 phda) (19 mg, 0.1 mmol), 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) (22 mg, 0.1 mmol), Co(OAc) 2 ·4H 2 O (24 mg, 0.1 mmol) and KOH (5.6 mg, 0.1 mmol) were added to water (12 mL) in a Te on-lined stainless steel vessel. The mixture was heated at 433 K for 3 d, and then slowly cooled down to room temperature. Pink block crystals of the title complex were obtained.

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Putting the Squeeze on CH₄ and CO₂ through Control over Interpenetration in Diamondoid Nets

Cited by 108 publications

References 51 publications

Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Phase Transition in Hydrogen-Bonded 1-Adamantane-methanol

Crystal structure of poly[aqua(μ₂-2,5-bis(4-pyridyl)-1,3,4-oxadiazole-κ² N,N)(μ₂-1,3-phenylenediacetato-κ³ O,O′:O′′)cobalt(II)], C₂₂H₁₈CoN₄O₆

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Putting the Squeeze on CH4 and CO2 through Control over Interpenetration in Diamondoid Nets

Cited by 108 publications

References 51 publications

Theoretical Investigations of CO2 and CH4 Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Theoretical Investigations of CO2 and CH4 Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Phase Transition in Hydrogen-Bonded 1-Adamantane-methanol

Crystal structure of poly[aqua(μ2-2,5-bis(4-pyridyl)-1,3,4-oxadiazole-κ2 N,N)(μ2-1,3-phenylenediacetato-κ3 O,O′:O′′)cobalt(II)], C22H18CoN4O6

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Putting the Squeeze on CH₄ and CO₂ through Control over Interpenetration in Diamondoid Nets

Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Theoretical Investigations of CO₂ and CH₄ Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Crystal structure of poly[aqua(μ₂-2,5-bis(4-pyridyl)-1,3,4-oxadiazole-κ² N,N)(μ₂-1,3-phenylenediacetato-κ³ O,O′:O′′)cobalt(II)], C₂₂H₁₈CoN₄O₆