As part of the DOE’s Energy Materials Network, the Chemical Catalysis for Bioenergy (ChemCatBio) Consortium seeks to overcome catalysis challenges for biomass conversion processes through the design and development of advanced catalytic materials. One such challenge being addressed by the consortium is for the catalytic fast pyrolysis (CFP) conversion process, in which biomass is heated to approximately 500°C at short contact times producing a vapor stream of over 300 different oxygenated organic compounds. This complex mixture is subsequently upgraded in the vapor phase over a heterogeneous catalyst to remove oxygen and improve the fuel properties of the condensed bio-oil. For this process, carbon efficiency has the greatest impact on the overall economics, and currently-available catalysts suffer from short lifetimes due to coke deposition and poor yields to the desired fuel-range products.

To address this challenge, the ChemCatBio consortium initiated a joint experimental and computational effort to design and develop advanced CFP catalysts based on transition metal carbide and phosphide formulations. This effort links catalyst evaluation at multiple scales, ranging from intrinsic kinetic measurements with model compounds at the mg_cat scale to bio-oil production from a pine feedstock at the 100g_cat scale, with computational modeling of the catalyst surface termination under reaction conditions, calculation of reaction energetics, and ultimately the integration of those energetics into a micro-kinetic model validated with experimental data. The results generated from this integrated approach are used to inform the synthesis of targeted catalyst formulations with desired properties. This presentation will provide an overview of this effort and, in the spirit of the ECS conference, will also briefly discuss the electrocatalytic properties of these transition meal carbide and phosphide materials.