Exploring the vast landscape of stable materials for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg" display="inline" id="d1e446"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mtext>CO</mml:mtext> </mml:mrow> <mml:mrow> <mml:mtext>
The electrochemical reduction of carbon dioxide (eCO 2 RR) 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 CO 2 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 eCO 2 RR 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.
Authors
- Heine Anton Hansen (ORCID: https://orcid.org/0000-0001-7551-9470)
- Ivano E. Castelli (ORCID: https://orcid.org/0000-0001-5880-5045)
- Alexander Bagger (ORCID: https://orcid.org/0000-0002-6394-029X)
- M.S. Nissen (ORCID: https://orcid.org/0009-0004-3798-6421)
- Leo Karlsson (ORCID: https://orcid.org/0009-0009-4880-6496)
- Emil J.P. Frost
- Peter Beck (ORCID: https://orcid.org/0009-0004-0611-6853)
Institutions
- Technical University of Denmark (DK)
Publication Details
- Journal
- Electrochimica Acta
- Published
- 2025-12-25
- DOI
- https://doi.org/10.1016/j.electacta.2025.148053
- Citations
- 1
- Primary Topic
- CO2 Reduction Techniques and Catalysts
- Type
- article
- Field-Weighted Citation Impact
- 0.36