AI Article Synopsis

  • * This study focuses on the reaction mechanism of butyric acid HDO over molybdenum carbide (MoC), identifying butanol dissociation as the rate-determining step and exploring the effects of heteroatom doping.
  • * Zr- and Nb-doped MoC showed enhanced HDO activity, with established linear-scaling relationships between dopant properties and catalytic performance, contributing to improved design strategies for MoC-based catalysts.

Article 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 (MoC) has been studied comprehensively by means of density functional theory coupled with microkinetic modeling. We identified the rate-determining step to be butanol dissociation: CH*OH + * → CH* + *OH. Then we further explored the possibility to facilitate this step upon heteroatom doping and found that Zr- and Nb-doped MoC are the most promising catalysts with enhanced HDO catalytic activity. Linear-scaling relationships were established between the electronic and geometrical descriptors of the dopants and the catalytic performance of various doped MoC catalysts. It was demonstrated that descriptors such as dopants' d-band filling and play key roles in governing the catalytic activity. This fundamental understanding delivers practical strategies for the rational design of MoC-based transition-metal carbide catalysts with improved HDO performance.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10594588PMC
http://dx.doi.org/10.1021/acscatal.3c03728DOI Listing

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