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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Abstract : Abstract Acceptorless dehydrogenation into carbonyls and molecular hydrogen is an attractive strategy to valorize (biobased) alcohols. Using 2-octanol dehydrogenation as benchmark reaction in a continuous reactor, a library of metal-supported catalysts is tested to validate the predictive level of catalytic activity for combined DFT and micro-kinetic modeling. Based on a series of transition metals, scaling relations are determined as a function of two descriptors, i.e. the surface binding energies of atomic carbon and oxygen. Then, a volcano-shape relation based on both descriptors is derived, paving the way to further optimization of active catalysts. Evaluation of 294 diluted alloys but also a series of carbides and nitrides with the volcano map identified 12 promising candidates with potentially improved activity for alcohol dehydrogenation, which provides useful guidance for experimental catalyst design. Further screening identifies β-Mo 2 N and γ-Mo 2 N exposing mostly (001) and (100) facets as potential candidates for alcohol dehydrogenation.
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https://hal.archives-ouvertes.fr/hal-03374334
Contributor : Carine Michel Connect in order to contact the contributor
Submitted on : Tuesday, October 12, 2021 - 9:32:14 AM
Last modification on : Friday, April 1, 2022 - 3:52:34 AM
Long-term archiving on: : Thursday, January 13, 2022 - 6:31:34 PM

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Tao Wang, Jin Sha, Maarten Sabbe, Philippe Sautet, Marc Pera-Titus, et al.. Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls. Nature Communications, Nature Publishing Group, 2021, 12 (1), ⟨10.1038/s41467-021-25214-1⟩. ⟨hal-03374334⟩

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