scholarly journals Host–guest selectivity in a series of isoreticular metal–organic frameworks: observation of acetylene-to-alkyne and carbon dioxide-to-amide interactions

2019 ◽  
Vol 10 (4) ◽  
pp. 1098-1106 ◽  
Author(s):  
Jack D. Humby ◽  
Oguarabau Benson ◽  
Gemma L. Smith ◽  
Stephen P. Argent ◽  
Ivan da Silva ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Guest Selectivity

We report a series of six isoreticular metal–organic frameworks (MOFs) for selective gas adsorption, specifically for selective adsorption of CO2 and C2H2.

Selective adsorption behaviour of carbon dioxide in OH-functionalized metal–organic framework materials

CrystEngComm ◽  
2017 ◽  
Vol 19 (36) ◽  
pp. 5346-5350 ◽  
Author(s):  
Jinjie Qian ◽  
Jinni Shen ◽  
Qipeng Li ◽  
Yue Hu ◽  
Shaoming Huang
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bond ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Adsorption Behaviour ◽  
Weak Hydrogen Bond ◽  
Oh Groups ◽  
Framework Materials ◽  
Metal Organic

The theoretically optimal adsorption locations in hydroxyl (OH)-decorated metal–organic frameworks show that the captured CO2 molecules interact with the cis-μ2-OH groups in an end-on mode, which shows a moderate to weak hydrogen bond.

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

Two lanthanide metal–organic frameworks constructed from tris(4-carboxyphenyl)phosphane oxide with gas adsorption and magnetic properties

CrystEngComm ◽  
2018 ◽  
Vol 20 (30) ◽  
pp. 4291-4296 ◽  
Author(s):  
Tuoping Hu ◽  
Qiannan Zhao ◽  
Liangqin Huo ◽  
Lingling Gao ◽  
Jie Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Alternating Current ◽  
Metal Organic ◽  
Lanthanide Metal ◽  
Adsorption Of Co

Based on the tripodal tris(4-carboxyphenyl)phosphane oxide ligand, two lanthanide metal–organic frameworks were obtained, with 1 showing highly selective gas adsorption of CO2/CH4 and 2 exhibiting direct and alternating current magnetic properties.

A hydrothermally stable Zn(ii)-based metal–organic framework: structural modulation and gas adsorption

2015 ◽  
Vol 44 (35) ◽  
pp. 15697-15702 ◽  
Author(s):  
Xiuling Zhang ◽  
Yong-Zheng Zhang ◽  
Da-Shuai Zhang ◽  
Baoyong Zhu ◽  
Jian-Rong Li
Keyword(s):  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Structural Modulation ◽  
Adsorption Of Co ◽  
Organic Framework

A hydrothermally stable MOF, [Zn2(tcpt)OH]·solvents (1·solvents), was synthesized, in which an unusual paddlewheel SBU, Zn2(COO)3, was found. Furthermore, 1 can adsorb considerable amounts of H2 and displays high selective adsorption of CO2 over N2.

scholarly journals Mixed gas adsorption of carbon dioxide and methane on a series of isoreticular microporous metal–organic frameworks based on 2-substituted imidazolate-4-amide-5-imidates

2012 ◽  
Vol 22 (20) ◽  
pp. 10221 ◽  
Author(s):  
Franziska Debatin ◽  
Jens Möllmer ◽  
Suvendu Sekhar Mondal ◽  
Karsten Behrens ◽  
Andreas Möller ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Mixed Gas ◽  
Metal Organic

A highly robust metal–organic framework based on an aromatic 12-carboxyl ligand with highly selective adsorption of CO2 over CH4

2015 ◽  
Vol 51 (46) ◽  
pp. 9463-9466 ◽  
Author(s):  
Hongming He ◽  
Yang Song ◽  
Chuanqi Zhang ◽  
Fuxing Sun ◽  
Rongrong Yuan ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Adsorption Of Co2 ◽  
Organic Framework

A stable microporous anionic MOF based on a dendritic aromatic 12-carboxyl ligand was synthesized, which demonstrates high Qst for CO2 and highly selective gas adsorption of CO2 over CH4.

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

2011 ◽  
Vol 255 (15-16) ◽  
pp. 1791-1823 ◽  
Author(s):  
Jian-Rong Li ◽  
Yuguang Ma ◽  
M. Colin McCarthy ◽  
Julian Sculley ◽  
Jiamei Yu ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Gas Adsorption ◽  
Carbon Dioxide Capture ◽  
Metal Organic Frameworks ◽  
Metal Organic

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

A Series of Metal-Organic Frameworks for Selective CO2 Capture and Catalytic Oxidative Carboxylation of Olefins

2018 ◽  
Author(s):  
Huong T. D. Nguyen ◽  
Y B. N. Tran ◽  
Hung N. Nguyen ◽  
Tranh C. Nguyen ◽  
Felipe Gándara ◽  
...  
Keyword(s):  
Room Temperature ◽  
Gas Adsorption ◽  
New Materials ◽  
One Pot ◽  
Acid Gas ◽  
Naphthalene Diimide ◽  
Styrene Carbonate ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
The One

<p>Three novel lanthanide metal˗organic frameworks (Ln-MOFs), namely MOF-590, -591, and -592 were constructed from a naphthalene diimide tetracarboxylic acid. Gas adsorption measurements of MOF-591 and -592 revealed good adsorption of CO<sub>2</sub> (low pressure, at room temperature) and moderate CO<sub>2</sub> selectivity over N<sub>2</sub> and CH<sub>4</sub>. Accordingly, breakthrough measurements were performed on a representative MOF-592, in which the separation of CO<sub>2</sub> from binary mixture containing N<sub>2</sub> and CO<sub>2</sub> was demonstrated without any loss in performance over three consecutive cycles. Moreover, MOF-590, MOF-591, and MOF-592 exhibited catalytic activity in the one-pot synthesis of styrene carbonate from styrene and CO<sub>2</sub> under mild conditions (1 atm CO<sub>2</sub>, 80 °C, and solvent-free). Among the new materials, MOF-590 revealed a remarkable efficiency with exceptional conversion (96%), selectivity (95%), and yield (91%). </p><br>

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