Hydrothermal synthesis, structure, fluorescence property of a novel 3D metal-organic framework with high thermal stability

Lei, Wu; Xue, Ming; Huang, Lin; Qiu, Shilun

doi:10.1007/s11426-011-4321-z

Cited by 6 publications

(2 citation statements)

References 33 publications

(37 reference statements)

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“…In order to investigate the adsorption mechanism of the highly selective MOF candidates, GCMC simulations were carried out for the full range of pressures (0.1–1 bar) to compute the adsorption isotherms of CO 2 , N 2 , and H 2 O for the top three candidates (CSD REFCODEs: ZERQOE, PARMIG, HAWZEM). Figure shows that the selected MOFs exhibit high CO 2 uptake, low N 2 uptake, and no H 2 O uptake at a pressure above 0.2 bar.…”

Section: Resultsmentioning

confidence: 99%

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

2016

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Competitive coadsorption of water is a major problem in the deployment of adsorption-based CO capture. Water molecules may compete for adsorption sites, reducing the capacity of the material, and dehumidification prior to separating CO from N increases process complexity and cost. The development of adsorbent materials that can selectively adsorb CO in the presence of water would be a major step forward in the deployment of CO capture materials in practice. In this study, large-scale computational screening was carried out to search for metal-organic frameworks (MOFs) with high selectivity toward CO over HO. Calculating framework charges for thousands of MOFs is a significant challenge, so initial screening used a fast, but approximate, charge calculation method. On the basis of the initial screening, 15 MOFs were selected, and Monte Carlo simulations were carried out to compute the adsorption isotherms for these MOFs using more accurate framework charges calculated by density functional theory. A detailed investigation was performed on the effect of using different methods for calculating partial charges, and it was found that electrostatic interactions contribute the majority of the adsorption energy of HO in the selected MOFs.

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Section: Resultsmentioning

confidence: 99%

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

2016

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“…[90] Wu et al dissolved Ni(NO 3 ) 2 •4H 2 O and 1-H-benzimidazole-5-carboxylic acid (HBIC) in a H 2 O/CH 3 CN mixture to prepare Ni(HBIC) 2 •2.5H 2 O (JUC-86) (JUC = Jilin University) with 3D structure and high thermal stability. [94] In addition, Hall et al suspended the dried powder in a mixture of 10 mL ethanol and water (volume ratio 1:1), put it into a stainless steel autoclave lined with 23 mL polytetrafluoroethylene, and heated it at 200 °C for 20 h. After hydrothermal treatment, a series of operations, such as filtering the sample, were carried out to obtain a microporous titanium dioxide replica. Without hydrothermal treatment, only amorphous titanium dioxide was obtained.…”

Section: Hydrothermal Methodsmentioning

confidence: 99%

Metal–Organic Frameworks and Their Composites for Environmental Applications

et al. 2022

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From the point of view of the ecological environment, contaminants such as heavy metal ions or toxic gases have caused harmful impacts on the environment and human health, and overcoming these adverse effects remains a serious and important task. Very recent, highly crystalline porous metal-organic frameworks (MOFs), with tailorable chemistry and excellent chemical stability, have shown promising properties in the field of removing various hazardous pollutants. This review concentrates on the recent progress of MOFs and MOF-based materials and their exploit in environmental applications, mainly including water treatment and gas storage and separation. Finally, challenges and trends of MOFs and MOF-based materials for future developments are discussed and explored.

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The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO₂ Capture under Humid Conditions

Rao

Chung

et al. 2017

ChemistrySelect

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Molecular simulations were carried out to compare the results from two different partial charge assignment strategies: extended charge equilibration (EQeq), and density derived electrostatic and chemical (DDEC), by computing the Henry's law constants of CO2, H2O, and N2 for computation‐ready, experimental (CoRE) MOFs. The Spearman's ranking correlation coefficient (SRCC) of the CO2/H2O selectivity rankings of MOFs with DDEC and EQeq charges based on the Henry's law constants showed that 8 out of the top 15 MOFs from screenings of MOFs with DDEC and EQeq charges were identical. We found that the most significant difference was observed in the adsorption energy for H2O molecules, which showed large contribution from electrostatic interactions in H2O adsorption energy, and for CO2 and N2 adsorption energies, van der Waals interaction energies played a major role.

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Hydrothermal synthesis, structure, fluorescence property of a novel 3D metal-organic framework with high thermal stability

Cited by 6 publications

References 33 publications

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

Metal–Organic Frameworks and Their Composites for Environmental Applications

The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO₂ Capture under Humid Conditions

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Hydrothermal synthesis, structure, fluorescence property of a novel 3D metal-organic framework with high thermal stability

Cited by 6 publications

References 33 publications

High-Throughput Screening of Metal–Organic Frameworks for CO2 Capture in the Presence of Water

High-Throughput Screening of Metal–Organic Frameworks for CO2 Capture in the Presence of Water

Metal–Organic Frameworks and Their Composites for Environmental Applications

The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO2 Capture under Humid Conditions

Contact Info

Product

Resources

About

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

High-Throughput Screening of Metal–Organic Frameworks for CO₂ Capture in the Presence of Water

The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO₂ Capture under Humid Conditions