Quantum Mechanical Calculations for Biomass Valorization over Metal-Organic Frameworks (MOFs)
Journal
Chemistry - An Asian Journal
Journal Volume
16
Journal Issue
9
Pages
1049-1056
Date Issued
2021
Author(s)
Abstract
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 biomass-derived 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. ? 2021 Wiley-VCH GmbH
Subjects
Bioconversion; Catalyst activity; Ligands; Metal-Organic Frameworks; Organic polymers; Organometallics; Quantum theory; Surveys; Biomass conversion; Biomass valorizations; Material designs; Metalorganic frameworks (MOFs); Organic ligands; Porous structures; Quantum mechanical simulations; Quantum-mechanical calculation; Biomass
SDGs
Type
review