Exploring the vast landscape of stable materials for CO₍₂₎RR

The electrochemical reduction of carbon dioxide (eCO₂RR) offers a promising fossil-free route for producing valuable carbon-based fuels. However, its large scale implementation is limited by the lack of a catalyst with adequate performance to economically compete with fossil-based methods. Copper, although neither sufficiently active nor selective, is widely regarded as the state-of-the-art catalyst capable of reducing CO₂ into valuable multi-carbon products. In this work, we explore alternative materials to copper through applying resource-efficient and straightforward computational screening. By considering thermodynamic stability, binding energies, and work functions, we narrow down the ∼150,000 materials available on the Materials Project database to a shortlist of ten potential catalysts. Our approach avoids the need for resource-intensive DFT calculations across thousands of materials. At the same time, our analysis reveals that the theoretical design space for eCO₂RR catalysts is vast, indicating substantial opportunities for further exploration beyond our current screening. This is particularly relevant given that materials resembling our candidates have thus far failed to outperform copper.