| Institution: | 1. International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei, 10617 Taiwan
Taiwan International Graduate Program (TIGP), Academia Sinica, No. 128, Sec. 2 Academia Road, Taipei, 11529 Taiwan;2. Department of Chemical Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei, 10617 Taiwan;3. School of Engineering, Brown University, 184 Hope St, Providence, RI, 02912 United States;4. International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei, 10617 Taiwan;5. Taiwan International Graduate Program (TIGP), Academia Sinica, No. 128, Sec. 2 Academia Road, Taipei, 11529 Taiwan |
| 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. |
