Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Metal-organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction. (Chemical Equation Presented).