Large-Scale Computational Screening of Metal-Organic Frameworks for D 2/H 2 Adsorption and Separation

2021 ◽  
Author(s):  
Fei Wang ◽  
Zhiyuan Bi ◽  
Lifeng Ding ◽  
Qingyuan Yang
Keyword(s):  
Large Scale ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
Metal Organic

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

High-throughput computational screening of metal–organic frameworks with topological diversity for hexane isomer separations

2019 ◽  
Vol 21 (16) ◽  
pp. 8508-8516 ◽  
Author(s):  
Liang Peng ◽  
Qiao Zhu ◽  
Pinglian Wu ◽  
Xuanjun Wu ◽  
Weiquan Cai
Keyword(s):  
High Throughput ◽  
Large Scale ◽  
Metal Organic Frameworks ◽  
Equimolar Mixture ◽  
Computational Screening ◽  
Simultaneous Separation ◽  
Metal Organic ◽  
Isomer Separations

A large-scale computational screening of 13 512 MOFs with topological diversity was carried out to search the optimal candidates for the simultaneous separation of two dimethyl butanes from the quinary equimolar mixture of hexane isomers.

Large-scale evaluation of cascaded adsorption heat pumps based on metal/covalent–organic frameworks

2019 ◽  
Vol 7 (43) ◽  
pp. 25010-25019 ◽  
Author(s):  
Wei Li ◽  
Xiaoxiao Xia ◽  
Song Li
Keyword(s):  
High Throughput ◽  
Large Scale ◽  
Metal Organic Frameworks ◽  
Heat Pumps ◽  
Adsorption Heat ◽  
Covalent Organic Frameworks ◽  
Scale Evaluation ◽  
Computational Screening ◽  
Metal Organic

High-throughput computational screening of millions of cascaded adsorption heat pumps based on metal–organic frameworks and covalent–organic frameworks.

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 Synthesis of Metal Organic Frameworks by Ball-Milling

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 15
Author(s):  
Cheng-An Tao ◽  
Jian-Fang Wang
Keyword(s):  
Ball Milling ◽  
Large Scale ◽  
Raw Materials ◽  
Metal Organic Frameworks ◽  
Research Topic ◽  
Mass Ratio ◽  
Time Consumption ◽  
Metal Organic ◽  
Short Time ◽  
Made In

Metal-organic frameworks (MOFs) have been used in adsorption, separation, catalysis, sensing, photo/electro/magnetics, and biomedical fields because of their unique periodic pore structure and excellent properties and have become a hot research topic in recent years. Ball milling is a method of small pollution, short time-consumption, and large-scale synthesis of MOFs. In recent years, many important advances have been made. In this paper, the influencing factors of MOFs synthesized by grinding were reviewed systematically from four aspects: auxiliary additives, metal sources, organic linkers, and reaction specific conditions (such as frequency, reaction time, and mass ratio of ball and raw materials). The prospect for the future development of the synthesis of MOFs by grinding was proposed.

scholarly journals Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
Large Scale ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.

Mechanochemical synthesis of three-component metal-organic frameworks for large scale production

2021 ◽  
Vol 303 ◽  
pp. 122547
Author(s):  
Tong Gao ◽  
Hui-Juan Tang ◽  
Shu-Yi Zhang ◽  
Jian-Wei Cao ◽  
Yi-Nong Wu ◽  
...  
Keyword(s):  
Mechanochemical Synthesis ◽  
Large Scale ◽  
Metal Organic Frameworks ◽  
Scale Production ◽  
Large Scale Production ◽  
Metal Organic

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.

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