Executive Summary : | The global climate crisis is causing a surge in research into methods for converting CO2 to hydrocarbons and valuable chemicals. The electrochemical reduction of CO2 has gained significant attention due to its potential advantages. However, challenges such as large overpotential, low hydrocarbon yield, and low faradaic efficiencies remain. To improve selectivity, electrocatalysts need to be optimized. Currently, a trial-and-error procedure is used to study various materials and synthesis protocols. This project aims to enhance this process with a theory-based multiscale picture of electrochemical processes, which can be useful for designing electrolyzers.
Experimentally, CO2RR can be efficiently carried out in an electrochemical cell with a membrane electrode assembly (MEA) setup and continuous CO2 flow. The complex system includes multiple length and timescales, multiphysics aspects, and multiphysics aspects such as catalytic reactions, material structural, and transport. The main outcome will be a state-of-the-art computational model for the carbon dioxide reduction reaction (CO2RR) at a membrane electrode assembly with nanoporous bimetallic Au-Ag alloy as an electrocatalyst. Au, Ag, and Au-Ag are known as good electrocatalysts for electrochemical conversion of CO2 to CO and even formic acid. The model will incorporate various chemical processes, including binding of reaction intermediates on Au, Ag, and Au-Ag surfaces, evaluating adsorbate-adsorbate interactions, estimating reaction rates, simulating the reactions using a kinetic Monte Carlo model, studying catalyst surface evolution, and transporting chemical species across the gas diffusion layer. |