ACS Publications. Most Trusted. Most Cited. Most Read
My Activity

Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules

  • Jordi Poater
    Jordi Poater
    Departament de Química Inorgànica i Orgànica & IQTCUB, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Catalonia, Spain
    ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain
    More by Jordi Poater
  • Martí Gimferrer
    Martí Gimferrer
    Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain
  • , and 
  • Albert Poater*
    Albert Poater
    Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain
    *E-mail: [email protected]
Cite this: Inorg. Chem. 2018, 57, 12, 6981–6990
Publication Date (Web):May 25, 2018
Copyright © 2018 American Chemical Society

    Article Views





    Read OnlinePDF (3 MB)
    Supporting Info (2)»


    Abstract Image

    In this work, the aim is to characterize how an Fe-based metal–organic framework (MOF) behaves when gases, like carbon dioxide, are inserted through their channels and to characterize the nature and strength of those interactions. Despite the computational nature of the project, it is based on the experimental results obtained in 2016 by Mı́nguez-Espallargas and co-workers (J. Am. Chem. Soc. 2013, 135, 15986−15989). Those MOFs were found to selectively allocate/adsorb CO2, having as a drawback that apparently each cavity allocates only one CO2 molecule. Despite truncating the MOF to its unitary cell, the whole cavity of the MOF can be described in detail by precise ab initio calculations. Another computational goal is to unravel why experimentally CO2 was preferred with respect to N2, and for the sake of consistency, a list of common gases will be further studied, such as H2, O2, H2O, CH4, C2H6, N2O, or NO.

    Supporting Information

    Jump To

    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.inorgchem.8b00670.

    • XYZ coordinates (XYZ)

    • Energies of all computed species and NICS values (PDF)

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system:

    Cited By

    This article is cited by 50 publications.

    1. Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun. Adsorption of Gases on Fullerene-like X12Y12 (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages. Energy & Fuels 2023, 37 (18) , 14053-14063.
    2. Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, Quentin Gaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater. Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments. Organometallics 2023, 42 (14) , 1784-1792.
    3. Mostafa Ahmadi, Albert Poater, Sebastian Seiffert. Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes. Macromolecules 2023, 56 (4) , 1390-1401.
    4. Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak. Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C–S Bonds. Organic Letters 2022, 24 (50) , 9210-9215.
    5. Nimish Dwarkanath, Sundaram Balasubramanian. Gate Opening without Volume Change Triggers Cooperative Gas Interactions, Underpins an Isotherm Step in Metal–Organic Frameworks. Inorganic Chemistry 2022, 61 (28) , 10810-10821.
    6. Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone, Albert Poater. pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand. Chemistry of Materials 2022, 34 (13) , 6155-6169.
    7. Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater. Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning. Organometallics 2022, 41 (10) , 1204-1215.
    8. Sílvia Escayola, Miquel Solà, Albert Poater. Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts. Inorganic Chemistry 2020, 59 (13) , 9374-9383.
    9. Martí Gimferrer, Pedro Salvador, Albert Poater. Computational Monitoring of Oxidation States in Olefin Metathesis. Organometallics 2019, 38 (24) , 4585-4592.
    10. Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater. Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst. ACS Catalysis 2019, 9 (3) , 1662-1669.
    11. Biswajit Mohanty, Natarajan Sathiyamoorthy Venkataramanan. Sustainable Metallocavitand for Flue Gas-Selective Sorption: A Multiscale Study. The Journal of Physical Chemistry C 2019, 123 (5) , 3188-3202.
    12. Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater. Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts. Journal of Molecular Structure 2023, 1291 , 136098.
    13. Shuyu Wang, Lei Wang, Fang Fang, Xun Ma, Yuanyuan Guo, Ruidong Wang, Suoshu Zhang, Zhen Zhang, Lin Du, Qi-Hua Zhao. Dimensional regulation of the aggregation-induced emission properties for complexes. Inorganic Chemistry Frontiers 2023, 10 (18) , 5258-5269.
    14. Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater. H-Bonding leading to latent initiators for olefin metathesis polymerization. Faraday Discussions 2023, 244 , 252-268.
    15. Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater. Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst. Molecular Catalysis 2023, 547 , 113403.
    16. Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater. Au Single Metal Atom for Carbon Dioxide Reduction Reaction. Chemistry 2023, 5 (2) , 1395-1406.
    17. Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater. A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand. Chemistry – A European Journal 2023, 29 (28)
    18. Sergio Posada-Pérez, Miquel Solà, Albert Poater. Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review. Catalysts 2023, 13 (2) , 305.
    19. Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh, Albert Poater. Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs. Catalysts 2023, 13 (2) , 317.
    20. Nikolas Király, Dominika Capková, Róbert Gyepes, Nikola Vargová, Tomáš Kazda, Jozef Bednarčík, Daria Yudina, Tomáš Zelenka, Pavel Čudek, Vladimír Zeleňák, Anshu Sharma, Vera Meynen, Virginie Hornebecq, Andrea Straková Fedorková, Miroslav Almáši. Sr(II) and Ba(II) Alkaline Earth Metal–Organic Frameworks (AE-MOFs) for Selective Gas Adsorption, Energy Storage, and Environmental Application. Nanomaterials 2023, 13 (2) , 234.
    21. Abdul Rajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, Jason J. Pajski, Vajiha, Gulshan Kumar, Ayesha Mateen, Albert Poater, Miquel Solà, Mohit Chawla, Luigi Cavallo. Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study. Journal of Molecular Liquids 2022, 367 , 120558.
    22. Saleh Yousefi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh, Mehrsa Emami, Samahe Sadjadi, Seyed Amin Mirmohammadi, Michele Tomasini, Eduard Bardají, Albert Poater. An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions. Journal of Molecular Liquids 2022, 367 , 120381.
    23. Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater. Ni( i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization. Dalton Transactions 2022, 51 (33) , 12585-12595.
    24. Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater. A predictive chemistry DFT study of N 2 O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds. Organic Chemistry Frontiers 2022, 9 (16) , 4347-4357.
    25. Jikai Wen, Sineng Chen, Yijiang Liu, Hongbiao Chen, Bei Liu, Mei Yang, Huaming Li. Triphenylimidazolium-incorporated, benzbisimidazole-linked porous organic polymers as efficient catalyst for CO2 conversion. Microporous and Mesoporous Materials 2022, 339 , 111999.
    26. Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater, Naeimeh Bahri‐Laleh. Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance. Applied Organometallic Chemistry 2022, 36 (7)
    27. Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater. The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions. Green Chemical Engineering 2022, 3 (2) , 180-187.
    28. Juan Pablo Martínez, Miquel Solà, Albert Poater. Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C 60 Fullerenes in the N‐heterocyclic Carbenes. Chemistry – A European Journal 2021, 27 (72) , 18074-18083.
    29. Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin. Zwitterionic Aromaticity on Azulene Extrapolated to carbo ‐Azulene. European Journal of Organic Chemistry 2021, 2021 (46) , 6450-6458.
    30. Anoopa Thomas, Muthuramalingam Prakash. Ionic liquid incorporation in zeolitic imidazolate framework-3 for improved CO2 separation: A computational approach. Applied Surface Science 2021, 562 , 150173.
    31. Abdul Rajjak Shaikh, Mohit Chawla, Ahmed Abdi Hassan, Ismail Abdulazeez, Omobayo Adio Salawu, Mohammad Nahid Siddiqui, Shamsh Pervez, Luigi Cavallo. Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study. Journal of Molecular Liquids 2021, 337 , 116433.
    32. Yoan Hidalgo-Rosa, Karel Mena-Ulecia, Manuel A. Treto-Suárez, Eduardo Schott, Dayán Páez-Hernández, Ximena Zarate. Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes. Journal of Materials Science 2021, 56 (24) , 13684-13704.
    33. Yan Li, Zhilin Li, Zhiqiang Zhang. Mechanism and regio- and stereoselectivity in NHC-catalyzed reaction of 2-bromoenals with β-ketoamides. Molecular Catalysis 2021, 513 , 111790.
    34. Alexey S. Berezin. A Halomanganates(II) with P,P’-Diprotonated Bis(2-Diphenylphosphinophenyl)ether: Wavelength-Excitation Dependence of the Quantum Yield and Role of the Non-Covalent Interactions. International Journal of Molecular Sciences 2021, 22 (13) , 6873.
    35. Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh. Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene. Molecular Catalysis 2021, 509 , 111636.
    36. Jing Chen, Yingchun Guo, Tengteng Kang, Xingchi Liu, Xiaomei Wang, Xu Zhang. In Situ Growth of ZIF-8 Nanocrystals on the Pore Walls of 3D Ordered Macroporous TiO2 for a One-Pot Cascade Reaction. Catalysts 2021, 11 (5) , 533.
    37. Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater. Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization. Theoretical Chemistry Accounts 2021, 140 (5)
    38. Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater. Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants. Journal of Industrial and Engineering Chemistry 2021, 97 , 441-451.
    39. Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater. Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite. Journal of Colloid and Interface Science 2021, 581 , 939-953.
    40. Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Ximena Zarate, Dayán Páez‐Hernández. Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds. International Journal of Quantum Chemistry 2020, 120 (23)
    41. Aya Saidi, Manoja K. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean‐Marie Basset. Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts. ChemCatChem 2020, 12 (23) , 6067-6075.
    42. Albert Poater, Massimo Christian D'Alterio, Giovanni Talarico, Remi Chauvin. Arene vs. Alkene Substrates in Ru‐Catalyzed Olefin Metathesis: a DFT Investigation. European Journal of Organic Chemistry 2020, 2020 (30) , 4743-4749.
    43. Gerard Pareras, Davide Tiana, Albert Poater. MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition. Catalysts 2020, 10 (6) , 687.
    44. Miguel Ramos, Jordi Poater, Nery Villegas‐Escobar, Martí Gimferrer, Alejandro Toro‐Labbé, Luigi Cavallo, Albert Poater. Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts. European Journal of Inorganic Chemistry 2020, 2020 (11-12) , 1123-1134.
    45. Renato Pereira Orenha, Nelson Henrique Morgon, Julia Contreras-García, Graziele Cappato Guerra Silva, Glaucio Régis Nagurniak, Maurício Jeomar Piotrowski, Giovanni Finoto Caramori, Alvaro Muñoz-Castro, Renato Luis Tame Parreira. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?. New Journal of Chemistry 2020, 44 (3) , 773-779.
    46. Luis Miguel Azofra, Albert Poater. Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into ( E )-alkenes. Dalton Transactions 2019, 48 (37) , 14122-14127.
    47. Qi-Wei Xu, Qiu-Shuang Wang, Shan-Shan Li, Xia Li. Cu( ii )/Ni( ii )–organic frameworks constructed from the homometallic clusters by 5-(2-carboxyphenoxy)isophthalic acid and N-ligand: synthesis, structures and visible light-driven photocatalytic properties. RSC Advances 2019, 9 (29) , 16305-16312.
    48. Sevda Dehghani, Samahe Sadjadi, Naeimeh Bahri‐Laleh, Mehdi Nekoomanesh‐Haghighi, Albert Poater. Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: Combination of experimental and computational studies. Applied Organometallic Chemistry 2019, 33 (5)
    49. Craig J. Richmond, Sílvia Escayola, Albert Poater. Axial Ligand Effects of Ru‐BDA Complexes in the O–O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis. European Journal of Inorganic Chemistry 2019, 2019 (15) , 2101-2108.
    50. Hai-Xia Liu, Zhi-qiang Tao, Qing Xie, Jian Zhou, Xin Wang. Understanding the role of ethylene glycol in a remarkable catalyst-free Strecker reaction of a-CF3 ketoimine: A theoretical study. Computational and Theoretical Chemistry 2018, 1142 , 57-65.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Your Mendeley pairing has expired. Please reconnect