Enhanced Photocatalytic CO₂ Reduction by Novel Designed Porphyrin-Based MOFs: From Accurate QSPR Model to Experimental Exploration

Abstract

A reliable quantitative structure–property relationship (QSPR) model was established for predicting the evolution rate of CO2 photoreduction over porphyrin-based metal–organic frameworks (MOFs) as photocatalysts. The determination coefficient (R 2) for both training and test sets was 0.999. The root-mean-squared error of prediction (RMSEP) obtained was 0.006 and 0.005 for training and test sets, respectively. Based on the proposed model, two porphyrin-based MOFs, Cu-PMOF and Co-PMOF, were designed, synthesized, and applied for CO2 photoreduction under UV–visible irradiation without any additional photosensitizer. The X-ray diffraction (XRD), diffuse reflectance spectroscopy (DRS), and Fourier transform infrared (FTIR) measurements revealed the successful formation of the porous MOFs. The N2 adsorption isotherms at 77 K showed a high Brunauer–Emmett–Teller (BET) surface area of 932.64 and 974.06 m2·g–1 for Cu-PMOF and Co-PMOF, respectively. Theoretical and experimental results showed that HCOOH evolution rates over Cu-PMOF and Co-PMOF were (127.80, 101.62 μmol) and (130.6, 103.47 μmol), respectively. These results were robust and satisfactory.

Sustainable Gold Nanoparticle (Au-NP) Growth within Interspaces of Porphyrinic Zirconium-Based Metal–Organic Frameworks: Green Synthesis of PCN-224/Au-NPs and Its Anticancer Effect on Colorectal Cancer Cells Assay

“…Afterward, 0.6 mL of distilled pyrrole was added dropwise and the reflux continued for 1 h, and the misture was allowed to dry for 72 h. The resultant material was washed with ethanol, filtered, and dried. The purple porphyrin product was H 2 TCPP. , …”

Supramolecular cages and metal organic frameworks of porphyrins for a sustainable tomorrow: challenges and applications

“…230,231 Recently, Akbarzadeh et al computationally evaluated the performance of two porphyrin based MOFs Cu-PMOF and Co-PMOF which showed a high Brunauer-Emmett-Teller (BET) surface area of 932.64 and 974.06 m 2 g −1 . 232 The MOFs were expected to display CO 2 photoreduction under UV-visible irradiation without any additional photosensitizer. 233 From Table 4 and it is clear that the CO 2 reducing capability of porphyrin photocatalysts increases with varying the metald.…”

Machine Learning-driven models for predicting CO2 Uptake in Metal-Organic Frameworks (MOFs)

“…6 A reliable QSPR model was established for predicting the evolution rate of CO2 photoreduction over porphyrin-based MOFs as photocatalysts. 7 The model showed high accuracy with a determination coefficient (R2) of 0.999 and low root-mean-squared error of prediction (RMSEP). 8 However, challenges and limitations still exist.…”