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

Leila Tayebi; Rahmatollah Rahimi; Ali Reza Akbarzadeh

doi:10.1021/acsomega.2c03724

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

ACS Omega. 2022 Nov 6;7(45):40869-40881. doi: 10.1021/acsomega.2c03724. eCollection 2022 Nov 15.

Authors

Leila Tayebi¹, Rahmatollah Rahimi¹, Ali Reza Akbarzadeh¹

Affiliation

¹ Department of Chemistry, Iran University of Science and Technology, P.O. Box: 16846-13114Tehran, Islamic Republic of Iran.

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.