An overview of the role of supramolecular interactions in gas storage using MOFs

• Published in: Polyhedron Vol. 224; p. 115995
• Main Authors: Colorado-Peralta, Raúl, María Rivera-Villanueva, José, Manuel Mora-Hernández, Juan, Morales-Morales, David, Ángel Alfonso-Herrera, Luis
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15-09-2022
• Subjects: Gas adsorption; Gas storage; Hydrogen bond; MOF; Pore size; Supramolecular interactions; PS; DMSO; PMTD; FT-IR; STP; Pore size; DFT; AA; C3H6; VWF; VWI; LCD; BTC; QTAIM; BDC; Gas storage; BTT; NDC; BPYDC; DABCO; BDP; GCMC; CSD; SO2; DMA; DOBPDC; BFDC; DSC-XRD; CB; FUM; C2H6; Aina; C2H4; MOF; SC-XRD; C2H2; SBU; Supramolecular interactions; Gas adsorption; TMA; H2; DRIFT; MMEN; CH4; CS; D-D; HB; SH2; Hydrogen bond
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2022.115995

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This work aims to provide a complete understanding of how different supramolecular interactions in metal–organic frameworks (MOFs): Hydrogen bonds (HBs), dipole–dipole (D-D) interactions, van der Waals forces (VWFs), π stacking, π*–n interactions, as well as coordination bonds (CBs) have repercussion on the adsorption of different gases (H2, CO2, CH4, hydrocarbons, SO2 and SH2). We conclude that a small pore size increases the binding energy with guest molecules due to an increase in van der Waals interaction (VWIs). A large aromatic system produces strong interactions with guest molecules but increases pore size. The functional groups on the linkers can promote the guest molecules' adsorption by changing the linkers' electronic density, which increases the polarization of the guest molecules, creating a specific interaction such as HBs with the guest molecules. Regarding CBs, it depends on the metal's electronic configuration. A high isosteric adsorption heat (indicative of a stronger interaction) does not always explain a high gas uptake; a high isosteric adsorption heat is more likely to be the main factor explaining the material selectivity towards a given gas.