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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
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Journal Article
Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
2021
Overview
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.
Identifying active catalysts for the conversion of alcohols into aldehydes or ketones and molecular hydrogen is highly desirable. Here the authors develop and validate against experiments a screening model based on DFT calculations and scaling relationships for identifying alcohol dehydrogenation catalysts.
