MOF‐Based Photocatalysts for Antibiotic Degradation in Aquatic Environments: An Experimental, Computational, and Data‐Driven Perspective

ABSTRACT

The spread of antimicrobial resistance through antibiotic contamination in aquatic environments is increasingly threatening to ecosystem health and public safety. Despite the great variety of results obtained with metal‐organic frameworks (MOFs) in the photo catalytic degradation of antibiotics, there has been a gap in the literature concerning establishing a synoptic view that combines experimental, computational and data‐driven approaches. This review is a systematic overview of MOF based photocatalysts or photo catalytic composites which are used to remove antibiotics and highlights the key classes of MOFs, such as Zr‐, Fe‐, Cu/Co‐, Ti‐, and ZIF‐based photo catalytic materials, their distinguishing structural characteristics compared to “traditional” photocatalysts, and an understanding of the mechanism of antibiotic removal through the combination of adsorption and photocatalytic degradation. Different heterojunction structures, such as Schottky heterojunction, Type‐II heterojunction, Z‐scheme, and S‐scheme are quantitatively evaluated. The review also brings together computational works performed by both Density Functional Theory (DFT) and COMSOL multiphysics simulations and artificial intelligence/machine learning (AI/ML) models. Practical challenges, including catalyst stability, recyclability, intermediate toxicity, and applicability in real water, are addressed with targeted recommendations. This work aims to serve as an integrated roadmap for the rational design of next‐generation MOF photocatalysts for scalable antibiotic remediation.