High CO 2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand

Hu, Jianbo; Liu, Yang; Liu, Jing; Gu, Chenkai; Wu, Di

doi:10.1016/j.micromeso.2017.07.051

Cited by 98 publications

(53 citation statements)

References 44 publications

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“…With the increase of pressure, more and more CO 2 molecules begin to distribute on the organic linkers. This phenomenon were also been observed in our previous work . The chelation of metals into MOFs will change the preferential adsorption sites of CO 2 .…”

Section: Resultssupporting

confidence: 87%

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Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Liu

et al. 2019

AIChE Journal

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Metal organic frameworks (MOFs) are one kind of promising porous materials for CO 2 capture and separation. In this work, the chelation of the first-row transition metals (from Sc to Zn) into MOFs was proposed to enhance its CO 2 adsorption capacity. The adsorption mechanisms and adsorption capacities of CO 2 in the chelated MOFs were explored by using quantum mechanical calculation and QM-based grand canonical Monte Carlo simulations. The results show that the chelation of transition metals can significantly improve the adsorption capacity of CO 2 in MOFs, especially at low pressure. Among the first row transition metals, the chelation of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) gives higher binding energies than other transition metals. The chelation of Mn(II) into MOFs shows the highest uptake amount at low pressure. The CO 2 uptake amounts in UiO(bpydc)-MnCl 2 and BPV-MOF-MnCl 2 are about six times higher than the original counterparts at 298 K and 100 kPa. Based on this significant enhancement, the chelation of transition metals in MOFs provides an efficient approach for enhancing CO 2 capture.

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Section: Resultssupporting

confidence: 87%

“…LJ parameters for Zr were taken from the universal force field . These parameters are proven to describe correctly the dispersion interactions in previous studies . To describe the CO 2 /Tm interactions, the force fields with the parameters for the interactions between Tm and CO 2 molecules were developed.…”

Section: Models and Methodsmentioning

confidence: 99%

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Liu

et al. 2019

AIChE Journal

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“…Metal organic frameworks (MOFs), as a new porous material, are formed by self‐assembly of organic ligands and metal ions . Because of its many advantages, such as large specific surface area, high porosity, adjustable pore size, and size, MOFs have attracted much attention in gas storage and separation . Recently, researchers have used MOF materials in the field of flame retardancy and studied the flame retardancy effect of different MOF materials on polymers.…”

Section: Introductionmentioning

confidence: 99%

“…13,14 Because of its many advantages, such as large specific surface area, high porosity, adjustable pore size, and size, MOFs have attracted much attention in gas storage and separation. [15][16][17][18][19][20][21] Recently, researchers have used MOF materials in the field of flame retardancy and studied the flame retardancy effect of different MOF materials on polymers. It has been found that different MOF materials had a certain flame retardancy for polymers.…”

mentioning

confidence: 99%

Surface modification of α‐zirconium phosphate by zeolitic imidazolate frameworks‐8 and its effect on improving the fire safety of polyurethane elastomer

Liu

et al. 2018

Polymers for Advanced Techs

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A novel type of ZIF‐8/α‐ZrP (zeolitic imidazolate frameworks‐8/α‐zirconium phosphate) hybrid was obtained through surface modification of α‐ZrP by ZIF‐8 and was characterized. Subsequently, ZIF‐8/α‐ZrP was added to polyurethane elastomer (PUE) by simple blending, and the thermal behavior, flame retardancy, and smoke suppression properties of the ZIF‐8/α‐ZrP hybrid on PUE were studied. Compared with pure PUE, the test results showed that the char yield of the ZIF‐8/α‐ZrP/PUE composite at 700°C and its Tg values were increased, respectively. The peak heat release rate and total heat release of the ZIF‐8/α‐ZrP/PUE composite decreased by 69.6% and 45.6%, respectively. Meanwhile, its smoke production rate and total smoke production decreased by 59.3% and 40.5%, respectively. The improved flame retardancy and smoke suppression were primarily ascribed to the physical barrier and catalytic carbonization effects of α‐ZrP. Furthermore, the metal oxide decomposed by ZIF‐8 could further facilitate the production of char residue and raise the compactness of the char layer.

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“…In another study, Gutièrrez et al. used DESs composed of resorcinol, 3‐hydroxypyridine and choline chloride in 2 : 2 : 1 and 1 : 1 : 1 molar ratios in the synthesis of nitrogen‐doped carbons exhibiting a hierarchical porous structure . The authors report that the CO 2 sorption capacity of these solid sorbents was extraordinary because of their relatively high nitrogen content and their bimodal porous structure where micro pores provide high surface areas and macro pores provide accessibility to such a surface.…”

Section: Introductionmentioning

confidence: 99%

Superbase‐Added Choline Chloride‐Based Deep Eutectic Solvents for CO₂ Capture and Sequestration

Bhawna

Pandey

2017

ChemistrySelect

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Deep eutectic solvents (DESs) have emerged as inexpensive and environmentally‐benign liquid media for potential usage in chemical sciences. CO2 capture and sequestration by various substances is an active area of research in green chemistry. CO2 capture ability of DES‐based systems composed of salt choline chloride mixed with hydrogen bond donors urea (named reline), ethylene glycol (named ethaline), and monoethanolamine (named MEACC), are assessed in the absence and presence of three superbases: 1,5‐diazabicyclo[4.3.0]‐non‐5‐ene (DBN), 1,8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU), and 1,5,7‐triazabicyclo[4.4.0]‐dec‐5‐ene (TBD), respectively. Addition of superbase is found to significantly increase the CO2 capture ability of the DESs reline and ethaline; for the DES MEACC, the CO2 capture ability is not changed much as monoethanolamine and MEACC on their own exhibit appreciable CO2 capture efficiency. It is found that the overall efficiency of CO2 capture is the best with superbase DBN as compared to DBU or TBD due to the lower steric hindrance around the imine structure. Presence of glycerol in the superbase‐added DESs results in decrease in CO2 capture ability due to significantly lower solubility of CO2 in glycerol. 13C NMR, FTIR and Raman spectroscopic measurements reveal that major part of the captured CO2 binds covalently to the electron‐rich functionalities present on the components of the DES with superbase assisting this association. The reversibility of the captured CO2 is assessed by introducing N2 gas into the CO2 captured superbase‐added DES system; it is found that only 21–25% CO2 by weight could be removed from the system through five cycles. Heating the CO2 captured superbase‐added DES system to 60 °C and 100 °C results in loss of only 23% and 35% CO2 by weight, respectively. Intramolecular excimer intensity of 1,10‐bis(1‐pyrenyl)decane and steady‐state fluorescence anisotropy of rhodamine 6G fluorescence probes effectively monitor the CO2 capture process as viscosity of the superbase‐added DES increases as more‐and‐more CO2 is captured. Efficiency, effectiveness, and robustness of superbase‐added DES‐based systems towards CO2 capture and sequestration is amply highlighted.

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High CO 2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand

Cited by 98 publications

References 44 publications

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Surface modification of α‐zirconium phosphate by zeolitic imidazolate frameworks‐8 and its effect on improving the fire safety of polyurethane elastomer

Superbase‐Added Choline Chloride‐Based Deep Eutectic Solvents for CO₂ Capture and Sequestration

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High CO 2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand

Cited by 98 publications

References 44 publications

Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

Surface modification of α‐zirconium phosphate by zeolitic imidazolate frameworks‐8 and its effect on improving the fire safety of polyurethane elastomer

Superbase‐Added Choline Chloride‐Based Deep Eutectic Solvents for CO2 Capture and Sequestration

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Product

Resources

About

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Superbase‐Added Choline Chloride‐Based Deep Eutectic Solvents for CO₂ Capture and Sequestration