Cover Feature: Quantum Mechanical Calculations for Biomass Valorization over Metal‐Organic Frameworks (MOFs) (Chem. Asian J. 9/2021)

Abstract

Quantum mechanical simulations can offer mechanistic insights into the catalysis of biomass-derived molecules, which could potentially facilitate the development of novel MOF-based catalysts for biomass valorization. In this review, we survey recent quantum mechanical simulations on biomass reactions occurring in MOF catalysts, with the emphasis on computational studies on the effects of active sites, organic ligand and porous structures on the kinetics. Moreover, different model systems and computational methods used for MOF simulations are also surveyed and discussed. More information can be found in the Minireview by Yi-Pei Li et al.