• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4199-4204
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• 2011

Using models simulating the environment of two distinct adsorption sites of $H_2$ in metal-organic framework-5 (MOF-5), binding energies of $H_2$ to MOF-5 were evaluated at the MP2 and CCSD(T) level. For organic linker section modeled as dilithium 1,4-benzenedicarboxylate ($C_6H_4(COO)_2Li_2$), the MP2 and CCSD(T) basis set limit binding energies are estimated to be 5.1 and 4.4 kJ/mol, respectively. For metal oxide cluster section modeled as $Zn_4O(CO_2H)_6$, while the MP2 basis set limit binding energy estimate amounts to 5.4 kJ/mol, CCSD(T) correction to the MP2 results is shown to be insignificant with basis sets of small size. Substitution of benzene ring with pyrazine ring in the model for the organic linker section in MOF-5 is shown to decrease the $H_2$ binding energy noticeably at both the MP2 and CCSD(T) level, in contrast to the previous study based on DFT calculation results which manifested substantial increase of $H_2$ binding energies upon substitution of benzene ring with pyrazine ring in the similar model.

• Korean Chemical Engineering Research
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• v.61 no.2
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• pp.322-327
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• 2023

A design of experiments was evaluated in optimizing MOF-5 synthesis for acetylene adsorption. At first, mixture design was used to optimize precursor concentration, terephthalic acid, zinc acetate dihydrate and N,N-dimethylformamide. More specifically, 13 conditions with various molar ratios were designed by extreme vertices design method. After preparing the samples, XRD, N₂ physisorption and SEM analysis were performed for their characterization. Moreover, acetylene adsorption experiments were carried out over the samples under identical conditions. The optimal precursor composition for MOF-5 synthesis was predicted on a molar basis as follows: terephthalic acid : acetate dihydrate : dimethylformamide = 0.1 : 0.4 : 0.5. Thereafter, multi-level factorial design was designated to investigate the effect of synthesis reaction conditions such as temperature, time and stirring speed. By the statistical analysis of 18 samples designed, 4 reaction parameters were determined for additional adsorption experiments. Therefore, MOF-5 prepared under the synthesis time and temperature of 100 ℃ and 12 h, respectively, showed the maximum adsorption capacity of 15.1 mmol/g.

• 한국전기화학회:학술대회논문집
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• 2005.07a
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• pp.329-334
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• 2005

In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

• Membrane and Water Treatment
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• v.13 no.6
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• pp.321-335
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• 2022

Copper-based Metal-organic framework (MOF) namely ([Cu (INA)₂]-MOF) is synthesized by ball milling and characterized using scanning electron microscopy (SEM) for the topography, microstructure, and elemental evidence determination, powdered X-ray diffraction (XRD) for the crystallinity measurement, thermogravimetric (TG) analysis was performed to determine the thermal stability of the material, and Fourier transformed infrared (FTIR) spectroscopy for functional groups identification. The use of [Cu (INA)₂]-MOF as hazardous removal material of β-agonists as persistent hazardous micro-pollutants in our environmental water is first reported in this study. The removal efficiency of the Cu-MOF is successfully determined to be 97.7% within 40 minutes, and the MOF has established an exceptional removal capacity of 835 mg L^-1 with 95 % percent removal on Clenbuterol (CLB) even after the 5th consecutive cycle. The Langmuir model of the adsorption isotherms was shown to be more favourable, while the pseudo-second-order model was found to be favoured in the kinetics. The reaction was exothermic and spontaneous from a thermodynamic standpoint, and the higher temperatures were unfavourable for the adsorption study of the CLB. As a result, the studied MOF have shown promising properties as possible adsorbents for the removal of CLB in wastewater.

• 한국전기화학회:학술대회논문집
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• 2004.06a
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• pp.287-292
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• 2004

In order to understand the relationship between molecular structure of Metal-Organic Framework(MOF) and capacity of hydrogen absorption, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of MOF-5 having various organic linkers. The calculation results about specific surface area and electron density for various frameworks indicated that the capacity of the hydrogen storage is largely dependent on effective surface area rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculation and the amount of adsorbed hydrogens from grand canonical Monte Carlo calculation, it was also found that the electron localization ground organic linker plays an important role in hydrogen capacity of MOFs.

• Applied Chemistry for Engineering
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• v.33 no.5
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• pp.523-531
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• 2022

A NiCo-metal organic framework (MOF) electrode, prepared using urea as a surfactant, was synthesized using a one-pot hydrothermal method. The addition of urea to the NiCo-MOF creates interstitial voids and an ultra-thin nanostructure in the NiCo-MOF, which improves its charge transfer performance. We obtained the optimal metal to surfactant ratio to achieve the best specific capacitance. The NiCo-MOF was employed as the working electrode material in a three-electrode system. Field emission scanning electron microscopy, X-ray diffraction, and Fourier-transform infrared spectroscopy were employed to characterize the microstructures and morphologies of the composites. Cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy curves were employed to quantify the electrochemical properties of the electrodes in a 6 M KOH electrolyte.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.32 no.6
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• pp.225-230
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• 2022

A new two-fold interpenetrating two-dimensional (2D) Tb(III) metal-organic framework (MOF), [Tb(p-XBP4)_2.5(H₂O)₂]·W(CN)₈ (1), was prepared using a p-XBP4 (N,N'-p-phenylenedimethylenbis(pyridin-4-one)), Cs₃[W(CN)₈], and Tb(NO₃)₃·6H₂O. The single crystal X-ray diffraction indicated that Tb-MOF exhibits a unique two-fold interpenetrating 2-D framework. It was also characterized through Fourier transform infrared spectroscopy (FTIR), and single and powder X-ray diffraction. To probe the molecular magnetic behavior, the magnetic properties of Tb-MOF were investigated by direct-current (DC) and alternating-current (AC) magnetic susceptibilities measurements and discussed.

• Proceedings of the KAIS Fall Conference
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• 2011.12a
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• pp.357-360
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• 2011

A new copper adenine MOF (Bio-MOF) was synthesized by hydrothermal procedure and explored for its low temperature $CO_2$ adsorption. In this adenine a DNA nucleotide was used as a ligand for Cu in DMF solution at $130^{\circ}C$. The synthesized Bio MOF was characterized by XRD, SEM, EDS, TG and BE Tresults. The material possesses high surface area (716.08 $m^2g^{-1}$) with mono dispersed particles of about 2.126 nm. The maximum $CO_2$ adsorption capacity is 5wt% at $50^{\circ}C$, which is regenerable at $100^{\circ}C$ which is very low when compared to other metal organic frame work studied. This study proves that the synthesized material is also be a choice materials for low temperature $CO_2$adsorption.

• Biomolecules & Therapeutics
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• v.29 no.2
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• pp.184-194
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• 2021

Histone acetylation is a well-characterized epigenetic modification controlled by histone acetyltransferases (HATs) and histone deacetylases (HDACs). Imbalanced histone acetylation has been observed in many primary cancers. Therefore, efforts have been made to find drugs or small molecules such as HDAC inhibitors that can revert acetylation levels to normal in cancer cells. We observed dose-dependent reduction in the endogenous and exogenous protein expression levels of KAT8 (also known as human MOF), a member of the MYST family of HATs, and its corresponding histone acetylation at H4K5, H4K8, and H4K16 in chemotherapy drug gemcitabine (GEM)-exposed T24 bladder cancer (BLCA) cells. Interestingly, the reduction in MOF and histone H4 acetylation was inversely proportional to GEM-induced γH2AX, an indicator of chemotherapy drug effectiveness. Furthermore, pGL4-MOF-Luc reporter activities were significantly inhibited by GEM, thereby suggesting that GEM utilizes an MOF-mediated anti-BLCA mechanism of action. In the CCK-8, wound healing assays and Transwell® experiments, the additive effects on cell proliferation and migration were observed in the presence of exogenous MOF and GEM. In addition, the promoted cell sensitivity to GEM by exogenous MOF in BLCA cells was confirmed using an Annexin V-FITC/PI assay. Taken together, our results provide the theoretical basis for elucidating the anti-BLCA mechanism of GEM.

• Journal of the Korea Organic Resources Recycling Association
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• v.31 no.3
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• pp.83-91
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• 2023

This study investigate growth responses of Chinese cabbage and nitrogen use efficiency (NUE) to application of fermented organic fertilizer produced from domestic organic resources for developing alternative materials instead of imported castor oil meal. Two types of fermented fertilizers (Fermented Organic Fertilizer A (OFA) and Fermented Organic Fertilizer B (OFB)) were produced by mixing distillers dried grains 30%, sesame cake 30%, rice bran 20% and fish meal 20% under different fermentation conditions. Treatment consisted of OFA is fermented for 21 days on plastic greenhouse, OFB is fermented for 5 days on 40℃, and MOF (Mixed Organic Fertilizer) is a fertilizer made with castor bean as the main ingredient. OFA, OFB and MOF were applied at the rate of 320 kg N/ha. Chinese cabbages were cultivated from Aug. to Nov. in 2022. Growth and yield of Chinese cabbage were no significant differences among all treatments except control (non-fertilized, NF). However, NUE of Chinese cabbage was higher the fermented fertilizer treatment (OFB: 81.4%, OFA: 79.1%) than the MOF (65.3%). It was observed that urease activity in the fermented fertilizer treatment was significantly higher than the MOF. This result confirmed that fermented fertilizers have similar effect on growth and yield with the MOF and could improve the NUE of crop.