Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

TL;DR

This study uses first-principles calculations to analyze the electronic structure of porphyrin-based MOFs, evaluating their potential as photocatalysts for solar fuel production.

Contribution

It provides the first detailed electronic structure analysis of porphyrin-based MOFs for photocatalytic applications.

Findings

Electronic structure insights suggest potential for solar fuel photocatalysis

Porphyrin-based MOFs exhibit favorable electronic properties for light absorption

The study identifies key features influencing catalytic efficiency

Abstract

Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through phenyl-carboxyl ligands and AlOH species, in order to assess their suitability for the photocatalysis of fuel production reactions using sunlight.