Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2025 Nov 25.
doi: 10.1038/s41467-025-66608-9. Online ahead of print.

Rational synthesis of dual-atom catalysts for optimized thermochemical CO2 reduction

Kyung-Min Kim #  1   2 , Jinhong Mun #  3 , Gwang-Nam Yun  4   5   6 , Young-Woo You  1   5 , Ji Hoon Park  1   5 , Jin Hee Lee  1   5 , Jungseob So  1 , HyeonOh Shin  3 , Junhyeok Kwon  3 , Sungtae Kim  3 , Sohyun Kang  7 , Yoon Ku Kwon  8 , Tae-Hyuk Kwon  3 , Youn-Sang Bae  2 , Geunsik Lee  9 , Sang-Joon Kim  10 , Young Jin Kim  11 , Hyun-Tak Kim  12   13
Affiliations
Free article

Rational synthesis of dual-atom catalysts for optimized thermochemical CO2 reduction

Kyung-Min Kim et al. Nat Commun. .
Free article

Abstract

Dual-atom catalysts offer high atom utilization and synergistic inter-atom interactions, yet their use in high-temperature thermocatalysis remains largely unexplored due to challenges in achieving structurally homogeneous and robust active sites. Herein, we report a scalable coordinated bottom-up strategy for the synthesis of a Cu-Ni dual-atom catalyst supported on nitrogen-doped carbon (CuNi-DAC), featuring a well-defined N2Cu-N2-NiN2 configuration in which each metal atom is coordinated to four nitrogen atoms and bridged by two nitrogen atoms. Under reverse water-gas shift reaction conditions, CuNi-DAC achieves CO2 conversion approaching thermodynamic equilibrium with nearly 100% CO selectivity. Critically, CuNi-DAC maintains its atomic structure and catalytic performance up to 600 °C over repeated cycles, while reference catalysts including Cu-SAC and Ni-SAC experience severe deactivation along with metal sintering. Comprehensive ex-situ and in-situ characterizations, integrated with theoretical calculations, reveal that d-d orbital coupling and electronic polarization between adjacent Cu and Ni centers enhance selective CO2 reduction to CO product, while reinforcing metal-support interactions to mitigate sintering. The in-depth mechanistic insights and the scalable synthesis provide a blueprint for the rationally designing next-generation dual-atom catalysts with enhanced efficiency, stability, and tailored activity for target chemical transformations.

PubMed Disclaimer

Conflict of interest statement

Competing interests: The authors declare no competing interests.

References

    1. Xin, H. et al. Reverse water gas-shift reaction product driven dynamic activation of molybdenum nitride catalyst surface. Nat. Commun. 15, 3100 (2024).
    1. Kattel, S., Liu, P. & Chen, J. G. Tuning selectivity of CO2 hydrogenation reactions at the metal/oxide interface. J. Am. Chem. Soc. 139, 9739–9754 (2017).
    1. Pahija, E. et al. Experimental and computational synergistic design of Cu and Fe catalysts for the reverse water−gas shift: a review. ACS Catal. 12, 6887–6905 (2022).
    1. Wang, H. et al. Synergistic interactions of neighboring platinum and iron atoms enhance reverse water−gas shift reaction performance. J. Am. Chem. Soc. 145, 2264–2270 (2023).
    1. Liu, H.-X. et al. Partially sintered copper‒ceria as excellent catalyst for the high-temperature reverse water gas shift reaction. Nat. Commun. 13, 867 (2022).

LinkOut - more resources