Canadian PI: Dr. Ali Seifitokaldani
Canadian Institution: McGill University
Indian PI: Dr. Sounak Roy
Indian Institution: Birla Institute Technology and Science
Project Summary:
The electrocatalytic reduction of CO2 (ECR), powered by renewable electricity, is the promising strategy to not only mitigate high CO2 levels in the atmosphere, but also to valorize the greenhouse gas to high energy-density carbonaceous fuel. However, the state of the art is far from being optimal and the level of understanding of the mechanistic pathways leading to the products is very poor at present. Also, there are still considerable breakthroughs to be made before it can be considered as a viable economical process. In spite of rich literature, the reaction still suffers from low activity and poor product selectivity primarily due to a variety of multiple proton-coupled electron-transfer (PCET) processes, accompanied by the competitive hydrogen evolution reaction (HER). From the perspective of sustainable environment and economic value, formation of higher order multicarbon products (C2+) is more coveted than that of C1 products, owing to their higher energy densities and a wider applicability. But the reduction process remains extremely challenging due to the bottleneck of controlled C-C coupling over the catalyst surfaces.
This project focuses on designing and development of high surface area, porous and highly conducting metal organic framework (MOF) derived single atom catalysts (SAC) for ECR. The Canadian PI, Prof. Ali Seifitokaldani with the help of machine learning based on Density Functional Theory (DFT) computations proposed a series of potential SACs, while the Indian PI, Prof. Sounak Roy showed effective ECR with a wide range of MOF derived nano-materials. As the effective cleavage of C–O bond and efficient and controlled C–C coupling is the key step for the formation of selective product, our earlier studies indicated that constructing atom-precision active sites may benefit to selectively form the desired product. The experienced collaboration will facilitate fine tuning of the appropriate SAC materials for selective ECR to C2+ products, especially ethanol with high Faradaic Efficiency. In-situ spectroscopic studies along with DFT calculations will be made towards understanding the molecular mechanism with respect to the structural, morphological, and electronic properties of the synthesized SACs. The final aim will be to develop high-fidelity techno-economic-analysis and life cycle-assessment models to evaluate the economic and environmental benefits along with feasibility and scalability of the process.
