Project Overview

This project will develop a new earth-abundant bimetallic oxide based catalysts for condensed-phase biomass valorization, building directly on prior FES work on reaction mechanisms and bimetallic carbides. Bimetallic oxides are also considered in this project, which they can play key roles as catalysts for C–C scission or coupling, hydrogenolysis, and partial oxidation. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations on the Digital Research Alliance of Canada’s supercomputers, we will identify thermodynamically stable, synthetically accessible nanostructures with active sites, which will then be synthesized and tested using ultrasound-assisted catalysis in the collaborator’s laboratory. The integrated computational–experimental workflow is designed to generate practical catalyst candidates and robust design rules for biomass upgrading processes that can be integrated into existing energy and chemical infrastructures.