scholarly journals An experimental and computational study of CO2adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites

2018 ◽  
Vol 9 (20) ◽  
pp. 4579-4588 ◽  
Author(s):  
Mehrdad Asgari ◽  
Sudi Jawahery ◽  
Eric D. Bloch ◽  
Matthew R. Hudson ◽  
Roxana Flacau ◽  
...  
Keyword(s):  
Molecular Level ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Insight Into

The work provides molecular level insight into the CO2adsorption properties of an isostructural series of MOFs, known as M-BTT.

scholarly journals Efficient propyne/propadiene separation by microporous crystalline physiadsorbents

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yun-Lei Peng ◽  
Ting Wang ◽  
Chaonan Jin ◽  
Cheng-Hua Deng ◽  
Yanming Zhao ◽  
...  
Keyword(s):  
Energy Efficient ◽  
Petrochemical Industry ◽  
High Surface ◽  
Metal Organic Frameworks ◽  
High Surface Area ◽  
Thermodynamics And Kinetics ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Breakthrough Experiments ◽  
Insight Into

AbstractSelective separation of propyne/propadiene mixture to obtain pure propadiene (allene), an essential feedstock for organic synthesis, remains an unsolved challenge in the petrochemical industry, thanks mainly to their similar physicochemical properties. We herein introduce a convenient and energy-efficient physisorptive approach to achieve propyne/propadiene separation using microporous metal-organic frameworks (MOFs). Specifically, HKUST-1, one of the most widely studied high surface area MOFs that is available commercially, is found to exhibit benchmark performance (propadiene production up to 69.6 cm3/g, purity > 99.5%) as verified by dynamic breakthrough experiments. Experimental and modeling studies provide insight into the performance of HKUST-1 and indicate that it can be attributed to a synergy between thermodynamics and kinetics that arises from abundant open metal sites and cage-based molecular traps in HKUST-1.

Diamine-appended metal–organic frameworks: enhanced formaldehyde-vapor adsorption capacity, superior recyclability and water resistibility

2016 ◽  
Vol 45 (28) ◽  
pp. 11306-11311 ◽  
Author(s):  
Zhong Wang ◽  
WenZhong Wang ◽  
Dong Jiang ◽  
Ling Zhang ◽  
Yali Zheng
Keyword(s):  
Adsorption Capacity ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Vapor Adsorption ◽  
Open Metal Sites ◽  
Formaldehyde Vapor ◽  
Metal Organic

This study presents a convenient modification of the well-known MOF, MIL-101, with ethylenediamine (ED) on its open-metal sites to substantially improve the HCHO adsorption properties.

Combined experimental and theoretical insight into the drug delivery of nanoporous metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (104) ◽  
pp. 85606-85612 ◽  
Author(s):  
Jiaping Wang ◽  
Juncheng Jin ◽  
Fumei Li ◽  
Baohong Li ◽  
Jianqiang Liu ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Molecular Level ◽  
Load Capacity ◽  
Metal Organic Frameworks ◽  
Void Space ◽  
Drug Load ◽  
Nanoporous Metal ◽  
Metal Organic ◽  
Theoretical Insight ◽  
Insight Into

The comparison between calculated drug load values and some molecular level properties indicates the existence of a relationship between the void space of material and drug load capacity.

Tuning the functional sites in metal–organic frameworks to modulate CO2 heats of adsorption

CrystEngComm ◽  
2015 ◽  
Vol 17 (4) ◽  
pp. 706-718 ◽  
Author(s):  
Anita Das ◽  
Deanna M. D'Alessandro
Keyword(s):  
Metal Organic Frameworks ◽  
Isosteric Heat ◽  
Performance Criterion ◽  
Heat Of Adsorption ◽  
Adsorption Properties ◽  
Isosteric Heat Of Adsorption ◽  
Functional Sites ◽  
Heats Of Adsorption ◽  
Metal Organic ◽  
Insight Into

Tuning the functional sites in metal–organic frameworks provides one strategy to vary the CO2 adsorption properties – this highlight article provides insight into modulation of another key performance criterion, namely the isosteric heat of adsorption, and its influence on CO2 capture.

Molecular-level Insight into Unusual Low Pressure CO2 Affinity in Pillared Metal–Organic Frameworks

2013 ◽  
Vol 135 (19) ◽  
pp. 7172-7180 ◽  
Author(s):  
Nicholas C. Burtch ◽  
Himanshu Jasuja ◽  
David Dubbeldam ◽  
Krista S. Walton
Keyword(s):  
Molecular Level ◽  
Metal Organic Frameworks ◽  
Low Pressure ◽  
Metal Organic ◽  
Insight Into

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding

2019 ◽  
Author(s):  
Andrew Rosen ◽  
M. Rasel Mian ◽  
Timur Islamoglu ◽  
Haoyuan Chen ◽  
Omar Farha ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Redox Activity ◽  
Screening Methods ◽  
Bridging Ligands ◽  
Metal Centers ◽  
Computational Screening ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Metal−organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O<sub>2</sub> and N<sub>2</sub> adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br<sup>-</sup>, μ-Cl<sup>-</sup>, μ-F<sup>-</sup>, μ-SH<sup>-</sup>, or μ-OH<sup>-</sup> groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O<sub>2</sub> affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O<sub>2</sub>. In contrast with O<sub>2</sub> adsorption, N<sub>2</sub> adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V<sup>2+</sup> open metal sites. As one example from the screening study, we predict that exchanging the μ-Cl<sup>-</sup> ligands of M<sub>2</sub>Cl<sub>2</sub>(BBTA) (H<sub>2</sub>BBTA = 1<i>H</i>,5<i>H</i>-benzo(1,2-d:4,5-d′)bistriazole) with μ-OH<sup>-</sup> groups would significantly enhance the strength of O<sub>2</sub> adsorption at the open metal sites without a corresponding increase in the N<sub>2</sub> affinity. Experimental investigation of Co<sub>2</sub>Cl<sub>2</sub>(BBTA) and Co<sub>2</sub>(OH)<sub>2</sub>(BBTA) confirms that the former exhibits only weak physisorption, whereas the latter is capable of chemisorbing O<sub>2</sub> at room temperature. The chemisorption behavior is attributed to the greater electron-donating character of the μ-OH<sup>-</sup><sub> </sub>ligands and the presence of H-bonding interactions between the μ-OH<sup>-</sup> bridging ligands and the O<sub>2</sub> adsorbate.</p>

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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