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

Tao Wang (), Jin Sha, Maarten Sabbe, Philippe Sautet (), Marc Pera-Titus () and Carine Michel ()
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Tao Wang: Westlake University
Jin Sha: Eco-Efficient Products and Processes Laboratory (E2P2L), UMI 3464 CNRS – Solvay
Maarten Sabbe: Ghent University
Philippe Sautet: Department of Chemical and Biomolecular Engineering, University of California, Los Angeles
Marc Pera-Titus: Eco-Efficient Products and Processes Laboratory (E2P2L), UMI 3464 CNRS – Solvay
Carine Michel: Univ Lyon, ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie

Nature Communications, 2021, vol. 12, issue 1, 1-7

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-Mo2N and γ-Mo2N exposing mostly (001) and (100) facets as potential candidates for alcohol dehydrogenation.

Date: 2021
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DOI: 10.1038/s41467-021-25214-1

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