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

19 Citations (Scopus)

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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Dehydrogenation
dehydrogenation
Transition metals
alcohols
Alcohols
Metals
transition metals
metals
Mesoporous materials
Proton transfer
Hydrogen storage
hydrogen production
Hydrogen production
Density functional theory
Screening
screening
density functional theory
Derivatives
catalysts
Catalysts

Cite this

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation. / Ortuño, Manuel A.; Bernales, Varinia; Gagliardi, Laura; Cramer, Christopher J.

In: Journal of Physical Chemistry C, Vol. 120, No. 43, 03.11.2016, p. 24697-24705.

Research output: Contribution to journalArticle

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