Sponsored by ARPA-E
To reduce energy-related emissions, it would help to create chemicals from carbon dioxide with renewable energy, instead of from petroleum. Designing such a process needs computer models that can describe all the chemical reactions that are happening, including those driven by electrochemistry.
There may be thousands of such reactions, so we must build a tool to find them automatically. Our reaction mechanism generator for electrocatalysis will create detailed kinetic models for many electrochemical processes, but for this initial project we target the reduction of carbon dioxide to produce propanol, a useful hydrocarbon product.
The kinetic models will be used to simulate an electrochemical reactor, then analyzed both technically and economically to determine which catalyst materials and reactor designs are best. This will allow new catalyst materials to be discovered using powerful computers, instead of using very time-consuming and expensive experiments. This modelling approach is new to electrocatalysis, and if successful, could establish new program areas for ARPA-E, and promote the US competitiveness in advancing energy technology. Electrifying the chemical manufacturing industry will bring huge reductions in energy-related emissions and foreign oil imports.
ARPA-E Summit Technology Showcase
Prof. West and Prof. Barecka represented this work at the 2024 Energy Innovation Summit Technology Showcase at the ARPA-E Summit in Texas
The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0001786. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.