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Modeling Adsorption and Optical Properties for the Design of CO₂ Photocatalytic Metal-Organic Frameworks.

ABSTRACT: Four Metal-Organic Frameworks (MOFs) were modeled (IRMOF-C-BF₂, IRMOF-C-(2)-BF₂, IRMOF-C'-BF₂, and IRMOF-C-CH₂BF₂) based on IRMOF-1. A series of linkers, based on Frustrated Lewis Pairs and coumarin moieties, were attached to IRMOF-1 to obtain MOFs with photocatalytic properties. Four different linkers were used: (a) a BF₂ attached to a coumarin moiety at position 3, (b) two BF₂ attached to a coumarin moiety in positions 3 and 7, (c) a BF₂ attached in the coumarin moiety at position 7, and (d) a CH₂BF₂ attached at position 3. An analysis of the adsorption properties of H₂, CO₂, H₂O and possible CO₂ photocatalytic capabilities was performed by means of computational modeling using Density Functional Theory (DFT), Time-Dependent Density Functional (TD-DFT) methods, and periodic quantum chemical wave function approach. The results show that the proposed linkers are good enough to improve the CO₂ adsorption, to hold better bulk properties, and obtain satisfactory optical properties in comparison with IRMOF-1 by itself.

SUBMITTER: Chacon P

PROVIDER: S-EPMC8161253 | biostudies-literature |

REPOSITORIES: biostudies-literature

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