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

Priscila Chacón,Joseelyne G Hernández-Lima,Marco A García-Revilla,Adán Bazán-Jiménez

doi:10.3390/molecules26103060

Priscila Chacón, Joseelyne G Hernández-Lima + Show 2 more

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https://doi.org/10.3390/molecules26103060

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Journal: Molecules (Basel, Switzerland)	Publication Date: May 20, 2021
Citations: 4	License type: CC BY 4.0

Affiliation: Universidad de Guanajuato

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.

Highlights

Metal-Organic Frameworks (MOFs), known as porous coordination polymers, are crystalline materials with a bi- or tri-dimensional structure
The intermolecular distances are larger for the IRMOF-C-BF2 finite model which considers the metallic cluster
We modeled four MOFs (IRMOF-C-BF2, IRMOF-C-(2)-BF2, IRMOF-C’-BF2 and IRMOFC-CH2 BF2 ) based on IRMOF-1 and a linker based on Frustrated Lewis Pairs and coumarin moieties to confer photocatalytic properties to the MOFs

Summary

Introduction

Metal-Organic Frameworks (MOFs), known as porous coordination polymers, are crystalline materials with a bi- or tri-dimensional structure. They constitute the bridge between micro- and mesoporous materials. MOFs have recently been studied for their photocatalytic properties, primarily focused on H2 production from water [1,2,3,4,5,6], degradation of organic pollutants [2,7], and CO2 photo-reduction [2,8]. Even at relatively high temperatures (300 ◦ C), IRMOF-1 displays the desired thermo-stability for a material to be used for real-life applications

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