Computational screening of metal–organic frameworks for large-molecule chemical sensing

2010 ◽  
Vol 12 (39) ◽  
pp. 12621 ◽  
Author(s):  
Jeffery A. Greathouse ◽  
Nathan W. Ockwig ◽  
Louise J. Criscenti ◽  
T. R. Guilinger ◽  
Phil Pohl ◽  
...  
Keyword(s):  
Chemical Sensing ◽  
Metal Organic Frameworks ◽  
Large Molecule ◽  
Computational Screening ◽  
Metal Organic

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>

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

AIChE Journal ◽  
2011 ◽  
Vol 58 (7) ◽  
pp. 2078-2084 ◽  
Author(s):  
Dong Wu ◽  
Cuicui Wang ◽  
Bei Liu ◽  
Dahuan Liu ◽  
Qingyuan Yang ◽  
...  
Keyword(s):  
Large Scale ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
Metal Organic

Microporous lanthanide metal-organic frameworks

2012 ◽  
Vol 32 (2-4) ◽  
pp. 81-100 ◽  
Author(s):  
Yao Chen ◽  
Shengqian Ma
Keyword(s):  
Optical Properties ◽  
Metal Ions ◽  
Porous Materials ◽  
Chemical Sensing ◽  
Metal Organic Frameworks ◽  
Current Status ◽  
Multifunctional Materials ◽  
Metal Organic ◽  
Lanthanide Metal ◽  
Solvent Adsorption

AbstractMicroporous metal-organic frameworks (MOFs) based on lanthanide metal ions or clusters represent a group of porous materials, featuring interesting coordination, electronic, and optical properties. These attractive properties in combination with the porosity make microporous lanthanide MOFs (Ln-MOFs) hold the promise for various applications. This review is to provide an overview of the current status of the research in microporous Ln-MOFs, and highlight their potential as types of multifunctional materials for applications in gas/solvent adsorption and separation, luminescence and chemical sensing and catalysis.

Computational screening of MN4 (M = Ti–Cu) based metal organic frameworks for CO2 reduction using the d-band centre as a descriptor

Nanoscale ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 6188-6194 ◽  
Author(s):  
Xin Mao ◽  
Cheng Tang ◽  
Tianwei He ◽  
Dimuthu Wijethunge ◽  
Cheng Yan ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Co2 Reduction ◽  
Band Center ◽  
Computational Screening ◽  
Metal Organic

Designing a new synthesized MOF for CO2 reduction based on d band center.

Encapsulation of Strongly Fluorescent Carbon Quantum Dots in Metal–Organic Frameworks for Enhancing Chemical Sensing

2013 ◽  
Vol 86 (2) ◽  
pp. 1223-1228 ◽  
Author(s):  
Xiaomei Lin ◽  
Gongmin Gao ◽  
Liyan Zheng ◽  
Yuwu Chi ◽  
Guonan Chen
Keyword(s):  
Quantum Dots ◽  
Chemical Sensing ◽  
Metal Organic Frameworks ◽  
Carbon Quantum Dots ◽  
Metal Organic ◽  
Fluorescent Carbon
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