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

Ortuño, M. A.; Bernales, V.; Gagliardi, L.; Cramer, C. J.
J. Phys. Chem. C 2016, 120, 24697 (doi:10.1021/acs.jpcc.6b06381).

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 titled reaction.