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

• Main Authors: Priscila Chacón, Joseelyne G. Hernández-Lima, Adán Bazán-Jiménez, Marco A. García-Revilla
• Format: Article
• Language: English
• Published: MDPI AG 2021-05-01
• Series: Molecules
• Subjects: MOFs; photocatalysis; CO₂ reduction; environmental-remediation; bonding; QTAIM
• Online Access: https://www.mdpi.com/1420-3049/26/10/3060

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.