Polyethylene terephthalate (PET) has been extensively used for the fabrication of various packaging materials, creating million tons of waste per year. Degrading and recycling PET waste has been identified as a prominent issue. Herein, we demonstrate an effective process to chemically convert PET to bis(2-hydroxyethyl) terephthalate (BHET) through the use of metal azolate framework-6 (MAF-6) as a catalyst in the presence of ethylene glycol. MAFs are a subclass of metal−organic frameworks (MOFs), with MAF-6 comprised of the metal ion Zn 2+ and the organic ligand 2-ethylimidazole. We have optimized the reaction temperature, reaction time, and catalyst amount to achieve up to a 92.4% conversion of PET and an 81.7% yield of BHET at 180 °C for 4 h. MAF-6 was easily recovered and reused for at least five times. We have also hypothesized a mechanism for the high conversion and yield of the PET glycolysis reaction catalyzed by MAF-6. The use of MAF-6 as a catalyst opens a new route for the postconsumer recycling of PET with remarkable practicality.

The heterogeneous metal‐organic framework Bi‐BTC successfully catalyzed the synthesis of para‐xylene from bio‐based 2,5‐dimethylfuran and acrylic acid in a promising yield (92 %), under relatively mild conditions (160 °C, 10 bar), and with a low reaction‐energy barrier (47.3 kJ mol−1). The proposed reaction strategy also demonstrates a remarkable versatility for furan derivatives such as furan and 2‐methylfuran.

Metal-organic framework (MOF) in biomass valorization is a promising technology developed in recent decades. By tailoring both the metal nodes and organic ligands, MOFs exhibit multiple functionalities, which not only extend their applicability in biomass conversion but also increase the complexity of material designs. To address this issue, quantum mechanical simulations have been used to provide mechanistic insights into the catalysis of biomassderived molecules, which could potentially facilitate the development of novel MOF-based materials for biomass valorization. The aim of this review is to survey recent quantum mechanical simulations on biomass reactions occurring in MOF catalysts, with the emphasis on the studies of the catalytic activity of active sites and the effects of organic ligand and porous structures on the kinetics. Moreover, different model systems and computational methods used for MOF simulations are also surveyed and discussed in this review.