The BIST Community centre ICIQ contributes key computational insights to a Nature publication presenting a more efficient and stable system for CO₂-to-CO conversion at industrial conditions. The study, which is led by EPFL, is a major step forward for carbon recycling and energy storage.
Cobalt–nickel (Co–Ni) alloy encapsulated in an oxide shell. Image taken from Figure 1 in the Nature publication.
Researchers from EPFL, the Swiss Federal Institute of Technology in Lausanne, in collaboration with the Institute of Chemical Research of Catalonia (ICIQ), the National Taiwan University and the Technical University of Denmark, have developed a new catalyst that significantly improves the efficiency and stability of high-temperature CO₂ electroreduction.
Published in Nature, the study shows that a cobalt–nickel (Co–Ni) alloy encapsulated in an oxide shell can achieve 90% energy efficiency and maintain activity for over 2,000 hours at industrially relevant current densities, representing a major step forward in carbon recycling and energy storage.
The research addresses a key challenge in solid oxide electrolysis cells (SOECs): maintaining high catalytic activity without compromising long-term stability. By designing a catalyst with a Co–Ni alloy core encapsulated in Sm₂O₃-doped CeO₂ (SDC), the team created a structure that enhances CO₂ adsorption, moderates CO binding, and prevents metal agglomeration — all of which contribute to its improved performance. The new catalyst maintained an energy efficiency of 90% at 800 degrees Celsius while converting CO2 into carbon monoxide—a valuable chemical used in industrial processes—with 100% selectivity.
ICIQ’s contribution: Computational chemistry at the core
ICIQ played an important role in uncovering the atomic-level mechanisms behind the catalyst’s performance. Dr. Jordi Morales-Vidal, under the supervision of Prof. Núria López, performed density functional theory (DFT) simulations to investigate how CO₂ and CO interact with different surfaces in the catalytic system.
The simulations showed that while isolated metal or oxide components exhibited weak CO₂ adsorption, the interface between the metal and the oxide shell facilitated strong CO₂ binding as carbonate species. This interface also proved beneficial in moderating CO adsorption, helping to maintain catalytic activity over time. These findings supported the experimental observations and provided mechanistic insight into the enhanced catalytic behaviour of the encapsulated Co–Ni system.
Scientific context and relevance
Converting CO₂ into useful chemicals and fuels through electrocatalysis is considered a promising strategy for achieving climate goals and enabling energy storage. High-temperature CO₂ electroreduction in SOECs offers high selectivity and avoids the formation of unwanted by-products. However, existing catalysts often struggle with poor efficiency and short operational lifetimes due to structural degradation at elevated temperatures.
The combined experimental–computational approach presented in this work provides a path forward. By stabilising active sites through encapsulation and optimising alloy composition, the study demonstrates a catalyst design that achieves both high efficiency and durability — essential features for future industrial implementation.
Reference publication
Encapsulated Co–Ni alloy boosts high-temperature CO₂ electroreduction
Ma, W.; Morales-Vidal, J.; Tian, J.; Liu, M.-T.; Jin, S.; Ren, W.; Taubmann, J.; Chatzichristodoulou, C.; Luterbacher, J.; Chen, H. M.; López, N.; Hu, X.
Nature 2025
DOI: 10.1038/s41586-025-08978-0
