Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizes

Literature Information

Publication Date 2017-06-20
DOI 10.1039/C7CP02767B
Impact Factor 3.676
Authors

Tony Pham, Katherine A. Forrest, Douglas M. Franz, Zhiyong Guo, Banglin Chen, Brian Space


View Original

Abstract

Simulations of CO2 and H2 sorption were performed in UTSA-20, a metal–organic framework (MOF) having zyg topology and composed of Cu2+ ions coordinated to 3,3′,3′′,5,5′,5′′-benzene-1,3,5-triyl-hexabenzoate (BHB) linkers. Previous experimental studies have shown that this MOF displays remarkable CO2 sorption properties and exhibits one of the highest gravimetric H2 uptakes at 77 K/1.0 atm (2.9 wt%) [Z. Guo, et al. Angew. Chem., Int. Ed., 2011, 50, 3178–3181]. For both sorbates, the simulations were executed with the inclusion of explicit many-body polarization interactions, which was necessary to reproduce sorption onto the open-metal sites. Non-polarizable potentials were also utilized for simulations of CO2 sorption as a control. The simulated excess sorption isotherms for both CO2 and H2 are in very good agreement with the corresponding experimental data over a wide range of temperatures and pressures, thus demonstrating the accuracy and predictive power of the polarizable potentials used herein. The theoretical isosteric heat of adsorption (Qst) values are also in good agreement with the newly reported experimental Qst values for the respective sorbates in UTSA-20. Sorption onto the more positively charged Cu2+ ion of the [Cu2(O2CR)4] cluster was observed for both CO2 and H2. However, a binding site with energetics comparable to that for an open-metal site was also discovered for both sorbates. A radial distribution function (g(r)) analysis about the preferential Cu2+ ions for CO2 and H2 revealed that both sorbates display different trends for the relative occupancy about such sites upon increasing/decreasing the pressure in the MOF. Overall, this study provides insights into the CO2 and H2 sorption mechanisms in this MOF containing open-metal sites and small pore sizes for the first time through a classical polarizable force field.

Related Literature

Optical leaky waveguide biosensors for the detection of organophosphorus pesticides

M. Zourob, A. Simonian, J. Wild, S. Mohr, Xudong Fan, I. Abdulhalim, N. J. Goddard

2006-12-11 Paper

DOI: 10.1039/B612871H

Correction: Radiolabeling and in vivo evaluation of lanmodulin with biomedically relevant lanthanide isotopes

Kirsten E. Martin, Joseph A. Mattocks, Dariusz Śmiłowicz, Jennifer N. Whetter, Joseph A. Cotruvo, Jr, Eszter Boros

2023-07-10 Correction

DOI: 10.1039/D3CB90017G

Small molecules and conjugates as theranostic agents

Sumon Pratihar, Krithi K. Bhagavath, Thimmaiah Govindaraju

2023-09-02 Review Article

DOI: 10.1039/D3CB00073G

Outstanding Reviewers for RSC Chemical Biology in 2022

2023-06-26 Editorial

DOI: 10.1039/D3CB90021E

SREBP activation contributes to fatty acid accumulations in necroptosis

Daniel Lu, Laura R. Parisi, Omer Gokcumen, G. Ekin Atilla-Gokcumen

2023-02-13 Paper

DOI: 10.1039/D2CB00172A

A compact broadband cavity enhanced absorption spectrometer for detection of atmospheric NO2 using light emitting diodes

Justin M. Langridge, Stephen M. Ball, Roderic L. Jones

2006-07-04 Paper

DOI: 10.1039/B605636A

Promoters vs. telomeres: AP-endonuclease 1 interactions with abasic sites in G-quadruplex folds depend on topology

Shereen A. Howpay Manage, Judy Zhu, Aaron M. Fleming, Cynthia J. Burrows

2023-01-18 Paper

DOI: 10.1039/D2CB00233G

Conservation of the insert-2 motif confers Rev1 from different species with an ability to disrupt G-quadruplexes and stimulate translesion DNA synthesis

Amit Ketkar, Reham S. Sewilam, Mason J. McCrury, Jaycelyn S. Hall, Ashtyn Bell, Bethany C. Paxton, Shreyam Tripathi, Julie E.C. Gunderson, Robert L. Eoff

2023-05-11 Paper

DOI: 10.1039/D3CB00027C

You might also like

Compound Q&A

What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?

Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...

10094-36-7Ethyl 3-cyclohexylpr...
Compound Q&A

How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?

Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...

34783-31-82-(Hydroxymethyl)-5-...
Compound Q&A

How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?

Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...

858-46-82,4,6-Tris(pentafluo...
Compound Q&A

What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?

When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...

56787-36-1Chloroac-nle-oh
Compound Q&A

What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?

Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...

752244-05-6Ethyl 6-phenylimidaz...
Compound Q&A

Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?

Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...

55095-15-3alpha-(2-Bromophenyl...
Compound Q&A

How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?

Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...

139585-48-12-Chloro-5-methoxypy...
Compound Q&A

What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...

5044-27-91-(4-Methoxyphenyl)-...
Compound Q&A

Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?

There are alternative reagents and compounds that can be used in the synthesis o...

903131-45-33-Bromo-5-(N-Boc)ami...
Compound Q&A

What is Tungsten(IV) oxide (CAS: 12036-22-5)?

Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...

12036-22-5Tungsten(IV) oxide

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.