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.

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>

scholarly journals Effect of linker functionalisation on the catalytic properties of Cu nanoclusters embedded in MOFs in direct CO and CO2 reduction by H2

2021 ◽  
Author(s):  
Cornelia Elizabeth Pompe ◽  
Petra Agota Szilagyi
Keyword(s):  
Catalytic Properties ◽  
Metal Organic Frameworks ◽  
Co2 Reduction ◽  
Catalytically Active ◽  
Metal Organic ◽  
Cu Nanoclusters

Metal-organic frameworks are promising host supporting matrices for catalytically active guest. In particular, their crystallinity renders them desirable as their pores may act as atom-precise templates for the growth of...

Metal–organic frameworks (MOFs) for photocatalytic CO2 reduction

2017 ◽  
Vol 7 (21) ◽  
pp. 4893-4904 ◽  
Author(s):  
Yi Chen ◽  
Dengke Wang ◽  
Xiaoyu Deng ◽  
Zhaohui Li
Keyword(s):  
Recent Progress ◽  
Metal Organic Frameworks ◽  
Co2 Reduction ◽  
Metal Organic

This review summarized the recent progress, limitations and challenges in using MOFs for photocatalytic CO2 reduction, a green and sustainable strategy for CO2 utilization.

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
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