Toward the Rational Design of More Efficient Mo₂C Catalysts for Hydrodeoxygenation-Mechanism and Descriptor Identification.

ABSTRACT: Viable alternatives to scarce and expensive noble-metal-based catalysts are transition-metal carbides such as Mo and W carbides. It has been shown that these are active and selective catalysts in the hydrodeoxygenation of renewable lipid-based feedstocks. However, the reaction mechanism and the structure-activity relationship of these transition-metal carbides have not yet been fully clarified. In this work, the reaction mechanism of butyric acid hydrodeoxygenation (HDO) over molybdenum carbide (Mo₂C) has been studied comprehensively by means of density functional theory coupled with microkinetic modeling. We identified the rate-determining step to be butanol dissociation: C₄H₉*OH + * → C₄H₉* + *OH. Then we further explored the possibi

SUBMITTER: Meena R 

PROVIDER: S-EPMC10594588 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature