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

Manuel A. Ortuño, Varinia Bernales, Laura Gagliardi, Christopher J. Cramer

Research output: Contribution to journalArticle

20 Scopus citations

Abstract

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).

Original languageEnglish (US)
Pages (from-to)24697-24705
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number43
DOIs
StatePublished - Nov 3 2016

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