Catalytic fast pyrolysis (CFP) combines the rapid depolymerization of biomass in conventional fast pyrolysis with a catalytic process to reduce the oxygen content and enhance the stability of the pyrolysis products. One class of materials that has been shown to be both active and selective for CFP is molybdenum carbides, Mo2C. However, Mo2C catalysts are susceptible to oxygen and carbon poisoning and must rely on large concentration of hydrogen in the feed to maintain high reactivity. Therefore, it is essential to design stable materials with more efficient hydrogen utilization for CFP. In this context, our previous efforts have demonstrated the use of dopants, Ni in particular, in creating modified Mo2C surfaces with improved stability against oxidation. In this work, we extended our investigation to a number of molybdenum carbide-based bimetallic systems using high-throughput Density Functional Theory calculations. Our results indicated that both activity and stability of bimetallic carbide catalysts can be optimized within the considered compositional space.

Computational screening of bimetallic molybdenum carbide catalysts for biomass conversion

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.