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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