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social benefits. To bridge the gap between theoretical simulations and experimental outcomes, advanced
computational chemistry methods and standardized approaches are also necessary.

Fourth, it is vital to develop generic activity descriptors that reveal the relationship between catalytic
performance and material properties. A deeper understanding of these intrinsic relationships will support
the advancement of SACs and SCCs, representing a new frontier in materials science. This progress not
only offers a pathway to more efficient catalysts for NRR but also has broader implications for other multi-
electron reactions.

In conclusion, single-atom and small-cluster catalysts mark a promising advance in the quest for efficient
nitrogen reduction catalysts, and theoretical studies, especially high-throughput computations, ML, and
descriptor-based screening techniques, are providing us with powerful tools to explore catalytic
mechanisms and screen and design high-performance catalysts. While challenges remain - such as large-
scale synthesis, commercialization and bridging theory with experiment - the synergy between theory and
experiment is transforming catalyst design, and brings us closer to a future where SACs and SCCs drive
sustainable NRR catalysis and open doors for other multi-electron reactions, blending curiosity with real-
world impact.

DECLARATIONS
Authors’ contributions
Conceived the idea and designed the project: Li, F., Chen, Z.
Performed data analysis and interpretation: Meng, H., Zhao, Y.
Supervised the project: Li, F.
Drafted the manuscript: Meng, H.
Revised and finalized the manuscript: Li, F., Chen, Z.

Availability of data and materials
Not applicable.

Financial support and sponsorship
This work was supported by the National Natural Science Foundation of China (12364038, 22103026), the
young science and technology talents cultivation project of Inner Mongolia University (21200-5223708), the
Industrial Technology Innovation Projects of Inner Mongolia Academy of Science and Technology of
China (2023JSYD01002) and Science and Technology Plan Projects of Inner Mongolia Autonomous Region
of China (2023KYPT0012).

Conflicts of interest
Chen, Z., an Associate Editor of Journal of Materials Informatics, and Li, F., the Guest Editor of the special
issue, did not participate in any aspect of the editorial process, including reviewer selection, manuscript
handling, or decision-making. The other authors declare that they have no conflicts of interest.

Ethical approval and consent to participate
Not applicable.

Consent for publication
Not applicable.