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

Chemistry

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

T. Wang, J. Sha, et al.

This research conducted by Tao Wang, Jin Sha, Maarten Sabbe, Philippe Sautet, Marc Pera-Titus, and Carine Michel explores the innovative concept of acceptorless dehydrogenation of alcohols, validating predictive models and identifying promising catalysts through extensive screening. Discover insights into improving alcohol valorization and unveiling effective catalysts like β-Mo₂N and γ-Mo₂N.

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Playback language: English
Abstract
Acceptorless dehydrogenation of alcohols into carbonyls and molecular hydrogen is a promising strategy for alcohol valorization. This study uses 2-octanol dehydrogenation as a benchmark reaction in a continuous reactor to test a library of metal-supported catalysts, validating the predictive power of combined DFT and micro-kinetic modeling. Scaling relations are determined as a function of carbon and oxygen surface binding energies, leading to a volcano-shape activity relation. This relation is used to screen 294 diluted alloys, carbides, and nitrides, identifying 12 promising candidates with improved activity. Further screening highlights β-Mo₂N and γ-Mo₂N as potential candidates, exposing (001) and (100) facets.
Publisher
Nature Communications
Published On
Aug 24, 2021
Authors
Tao Wang, Jin Sha, Maarten Sabbe, Philippe Sautet, Marc Pera-Titus, Carine Michel
Tags
dehydrogenation
alcohol valorization
carbonyls
catalysts
DFT modeling
scaling relations
metal-supported

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