Modeling Adsorption and Optical Properties for the Design of CO(2) Photocatalytic Metal-Organic Frameworks

Four Metal-Organic Frameworks (MOFs) were modeled (IRMOF-C-BF(2), IRMOF-C-(2)-BF(2), IRMOF-C’-BF(2), and IRMOF-C-CH(2)BF(2)) 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 BF(2) attached to a coumarin moiety at position 3, (b) two BF(2) attached to a coumarin moiety in positions 3 and 7, (c) a BF(2) attached in the coumarin moiety at position 7, and (d) a CH(2)BF(2) attached at position 3. An analysis of the adsorption properties of H(2), CO(2), H(2)O and possible CO(2) 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 CO(2) adsorption, to hold better bulk properties, and obtain satisfactory optical properties in comparison with IRMOF-1 by itself.