Understanding the Adsorption Mechanism of Xe and Kr in a Metal–Organic Framework from X-ray Structural Analysis and First-Principles Calculations

2015 ◽  
Vol 6 (10) ◽  
pp. 1790-1794 ◽  
Author(s):  
Sanjit K. Ghose ◽  
Yan Li ◽  
Andrey Yakovenko ◽  
Eric Dooryhee ◽  
Lars Ehm ◽  
...  
Keyword(s):  
Structural Analysis ◽  
First Principles ◽  
Adsorption Mechanism ◽  
Metal Organic Framework ◽  
First Principles Calculations ◽  
X Ray ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4786-4794 ◽  
Author(s):  
Mohammadreza Hosseini ◽  
Danny E. P. Vanpoucke ◽  
Paolo Giannozzi ◽  
Masoud Berahman ◽  
Nasser Hadipour
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Metal Organic Framework ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Metal Organic ◽  
Organic Framework

The structural, electronic and magnetic properties of the MIL-47(Mn) metal–organic framework are investigated using first principles calculations.

scholarly journals Selective, High-Temperature O2 Adsorption in Chemically Reduced, Redox-Active Iron-Pyrazolate Metal–Organic Frameworks

2020 ◽  
Author(s):  
Adam Jaffe ◽  
Michael Ziebel ◽  
David M. Halat ◽  
Naomi Biggins ◽  
Ryan Murphy ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Adsorption Mechanism ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Outer Sphere ◽  
Electron Transfer Mechanism ◽  
X Ray ◽  
Metal Organic ◽  
Outer Sphere Electron Transfer ◽  
Organic Framework

Developing O<sub>2</sub>-selective adsorbents that can produce high-purity oxygen from air remains a significant challenge. Here, we show that chemically reduced metal–organic framework materials of the type A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> (A = Na<sup>+</sup>, K<sup>+</sup>; bdp<sup>2</sup><sup>−</sup> = 1,4-benzenedipyrazolate; 0 < <i>x</i> ≤ 2), which feature coordinatively saturated iron centers, are capable of strong and selective adsorption of O<sub>2</sub> over N<sub>2</sub> at ambient (25 °C) or even elevated (200 °C) temperature. A combination of gas adsorption analysis, single-crystal X-ray diffraction, magnetic susceptibility measurements, and a range of spectroscopic methods, including <sup>23</sup>Na solid-state NMR, Mössbauer, and X-ray photoelectron spectroscopies, are employed as probes of O<sub>2</sub> uptake. Significantly, the results support a selective adsorption mechanism involving outer-sphere electron transfer from the framework to form superoxide species, which are subsequently stabilized by intercalated alkali metal cations that reside in the one-dimensional triangular pores of the structure. We further demonstrate similar O<sub>2</sub> uptake behavior to that of A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> in an expanded-pore framework analogue and thereby gain additional insight into the O<sub>2</sub> adsorption mechanism. The chemical reduction of a robust metal–organic framework to render it capable of binding O<sub>2</sub> through such an outer-sphere electron transfer mechanism represents a promising and underexplored strategy for the design of next-generation O<sub>2</sub> adsorbents.

scholarly journals Selective, High-Temperature O2 Adsorption in Chemically Reduced, Redox-Active Iron-Pyrazolate Metal–Organic Frameworks

2020 ◽  
Author(s):  
Adam Jaffe ◽  
Michael Ziebel ◽  
David M. Halat ◽  
Naomi Biggins ◽  
Ryan Murphy ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Adsorption Mechanism ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Outer Sphere ◽  
Electron Transfer Mechanism ◽  
X Ray ◽  
Metal Organic ◽  
Outer Sphere Electron Transfer ◽  
Organic Framework

Developing O<sub>2</sub>-selective adsorbents that can produce high-purity oxygen from air remains a significant challenge. Here, we show that chemically reduced metal–organic framework materials of the type A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> (A = Na<sup>+</sup>, K<sup>+</sup>; bdp<sup>2</sup><sup>−</sup> = 1,4-benzenedipyrazolate; 0 < <i>x</i> ≤ 2), which feature coordinatively saturated iron centers, are capable of strong and selective adsorption of O<sub>2</sub> over N<sub>2</sub> at ambient (25 °C) or even elevated (200 °C) temperature. A combination of gas adsorption analysis, single-crystal X-ray diffraction, magnetic susceptibility measurements, and a range of spectroscopic methods, including <sup>23</sup>Na solid-state NMR, Mössbauer, and X-ray photoelectron spectroscopies, are employed as probes of O<sub>2</sub> uptake. Significantly, the results support a selective adsorption mechanism involving outer-sphere electron transfer from the framework to form superoxide species, which are subsequently stabilized by intercalated alkali metal cations that reside in the one-dimensional triangular pores of the structure. We further demonstrate similar O<sub>2</sub> uptake behavior to that of A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> in an expanded-pore framework analogue and thereby gain additional insight into the O<sub>2</sub> adsorption mechanism. The chemical reduction of a robust metal–organic framework to render it capable of binding O<sub>2</sub> through such an outer-sphere electron transfer mechanism represents a promising and underexplored strategy for the design of next-generation O<sub>2</sub> adsorbents.

scholarly journals Selective, High-Temperature O2 Adsorption in Chemically Reduced, Redox-Active Iron-Pyrazolate Metal–Organic Frameworks

2020 ◽  
Author(s):  
Adam Jaffe ◽  
Michael Ziebel ◽  
David M. Halat ◽  
Naomi Biggins ◽  
Ryan Murphy ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Adsorption Mechanism ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Outer Sphere ◽  
Electron Transfer Mechanism ◽  
X Ray ◽  
Metal Organic ◽  
Outer Sphere Electron Transfer ◽  
Organic Framework

Developing O<sub>2</sub>-selective adsorbents that can produce high-purity oxygen from air remains a significant challenge. Here, we show that chemically reduced metal–organic framework materials of the type A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> (A = Na<sup>+</sup>, K<sup>+</sup>; bdp<sup>2</sup><sup>−</sup> = 1,4-benzenedipyrazolate; 0 < <i>x</i> ≤ 2), which feature coordinatively saturated iron centers, are capable of strong and selective adsorption of O<sub>2</sub> over N<sub>2</sub> at ambient (25 °C) or even elevated (200 °C) temperature. A combination of gas adsorption analysis, single-crystal X-ray diffraction, magnetic susceptibility measurements, and a range of spectroscopic methods, including <sup>23</sup>Na solid-state NMR, Mössbauer, and X-ray photoelectron spectroscopies, are employed as probes of O<sub>2</sub> uptake. Significantly, the results support a selective adsorption mechanism involving outer-sphere electron transfer from the framework to form superoxide species, which are subsequently stabilized by intercalated alkali metal cations that reside in the one-dimensional triangular pores of the structure. We further demonstrate similar O<sub>2</sub> uptake behavior to that of A<i><sub>x</sub></i>Fe<sub>2</sub>(bdp)<sub>3</sub> in an expanded-pore framework analogue and thereby gain additional insight into the O<sub>2</sub> adsorption mechanism. The chemical reduction of a robust metal–organic framework to render it capable of binding O<sub>2</sub> through such an outer-sphere electron transfer mechanism represents a promising and underexplored strategy for the design of next-generation O<sub>2</sub> adsorbents.

Synthesis and Structure of a Clathrated Two-Dimensional Metal-Organic Framework: [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2·H2O (L = Bis(1-pyrazinylethylidene)hydrazine)

2008 ◽  
Vol 73 (1) ◽  
pp. 24-31
Author(s):  
Dayu Wu ◽  
Genhua Wu ◽  
Wei Huang ◽  
Zhuqing Wang
Keyword(s):  
Metal Organic Framework ◽  
Channel Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Square Planar ◽  
Metal Organic ◽  
Aqueous Meoh ◽  
Organic Framework

The compound [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2 was obtained by the reaction of Cd(ClO4)2, bis(1-pyrazinylethylidene)hydrazine (L) and 4,4'-bipyridine in aqueous MeOH. Single-crystal X-ray diffraction has revealed its two-dimensional metal-organic framework. The 2-D layers superpose on each other, giving a channel structure. The square planar grids consist of two pairs of shared edges with Cd(II) ion and a 4,4'-bipyridine molecule each vertex and side, respectively. The square cavity has a dimension of 11.817 × 11.781 Å. Two guest molecules of bis(1-pyrazinylethylidene)hydrazine are clathrated in every hydrophobic host cavity, being further stabilized by π-π stacking and hydrogen bonding. The results suggest that the hydrazine molecules present in the network serve as structure-directing templates in the formation of crystal structures.

scholarly journals Backbonding contributions to small molecule chemisorption in a metal–organic framework with open copper(i) centers

2021 ◽  
Author(s):  
Gregory M. Su ◽  
Han Wang ◽  
Brandon R. Barnett ◽  
Jeffrey R. Long ◽  
David Prendergast ◽  
...  
Keyword(s):  
Fine Structure ◽  
Small Molecule ◽  
Metal Organic Framework ◽  
X Ray ◽  
Metal Site ◽  
Absorption Fine ◽  
Metal Organic ◽  
X Ray Absorption ◽  
Organic Framework

In situ near edge X-ray absorption fine structure spectroscopy directly probes unoccupied states associated with backbonding interactions between the open metal site in a metal–organic framework and various small molecule guests.

scholarly journals A Bismuth Metal–Organic Framework as a Contrast Agent for X-ray Computed Tomography

2019 ◽  
Vol 2 (3) ◽  
pp. 1197-1203 ◽  
Author(s):  
Lee Robison ◽  
Lin Zhang ◽  
Riki J. Drout ◽  
Peng Li ◽  
Chad R. Haney ◽  
...  
Keyword(s):  
Computed Tomography ◽  
Contrast Agent ◽  
Metal Organic Framework ◽  
X Ray ◽  
Metal Organic ◽  
X Ray Computed ◽  
Organic Framework

Single Crystal X-ray Diffraction Studies of Carbon Dioxide and Fuel-Related Gases Adsorbed on the Small Pore Scandium Terephthalate Metal Organic Framework, Sc2(O2CC6H4CO2)3

Langmuir ◽  
2009 ◽  
Vol 25 (6) ◽  
pp. 3618-3626 ◽  
Author(s):  
Stuart R. Miller ◽  
Paul A. Wright ◽  
Thomas Devic ◽  
Christian Serre ◽  
Gérard Férey ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Single Crystal ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
X Ray ◽  
Small Pore ◽  
Metal Organic ◽  
Organic Framework
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