Page 78 - Read Online

Meng et al. J. Mater. Inf. 2025, 5, 3 https://dx.doi.org/10.20517/jmi.2024.74 Page 19 of 25

SUMMARY AND PERSPECTIVE
Theoretical calculations play a crucial role not only in designing new catalysts but also in enhancing our
understanding of reaction mechanisms. This insight provides meaningful guidance for creating efficient
NRR catalysts capable of producing high-value-added chemicals. In this review, we have summarized recent
theoretical advancements in SACs and SCCs for NRR.

Compared to traditional catalysts, SACs and SCCs feature well-defined active centers, making them more
conducive to studying reaction mechanisms. Their structured active sites allow theoretical predictions to
align closely with experimental findings, deepening our understanding of catalytic processes. SACs, with
their unique structural characteristics, offer exceptional NRR catalytic performance, though their low
production efficiency presents challenges for large-scale synthesis. SCCs, a recent extension of SACs,
provide higher atomic loading and more flexible active sites, where multi-center synergy can optimize the
interaction of the reactant and intermediate with the active sites, enhance mechanistic clarity, and ultimately
improve catalytic performance. However, note that SCCs are not always superior to SACs for NRR, as
exemplified recently by DACs, where the anticipated advantages over SACs are not consistently observed
[130]
and are highly dependent on the specific properties of the metal .
In general, the coordination and electronic structure of the metal center, along with interactions between
the support and the metal, are essential in determining the activity and stability of SACs and SCCs.
Although SACs and SCCs have shown great promise in NRR applications, their performance is still
insufficient to meet the demands of commercial-scale production.

With continuous in-depth study of the mechanism, we strongly believe that achievements in this field will
continue to grow and inspire new advancements. Future breakthroughs in NRR catalyst development can
focus on several areas, as outlined below.

First, advancing the synthesis of high-loading DACs and TACs is critical and faces significant challenges.
Achieving precise atom or cluster dispersion without aggregation becomes increasingly difficult at higher
loadings. Furthermore, identifying and optimizing suitable precursors and dispersion vectors requires
meticulous effort and innovation. To address these issues, developing more efficient and robust synthesis
strategies is imperative. Additionally, in situ characterization techniques are needed to precisely define
active centers, enabling atomic-level investigations of structure-activity relationships and catalytic
mechanisms. Such studies will provide invaluable insights into the interplay between catalyst structure and
performance, guiding the rational design of high-loading SACs and SCCs.

Second, scaling the industrial application of SACs and SCCs presents formidable challenges, including high
production costs driven by complex synthesis methods and the reliance on expensive precursors.
Additionally, their stability and durability under rigorous industrial operating conditions require significant
improvement. Future research will prioritize the development of cost-effective and scalable synthesis
techniques alongside exploring novel support materials to bolster stability and longevity. Efforts will also
optimize catalyst formulations tailored to specific industrial applications, ensuring both performance and
practicality. As these technological advancements converge, SACs and SCCs are poised to transform
industrial processes, unlocking new opportunities for efficient and sustainable energy conversion.

Third, it is essential to integrate theoretical calculations with experimental design to accelerate the research
cycle. By combining theoretical and experimental efforts, researchers can promote the rational design of
electrocatalysts with optimized activity, selectivity, and durability, generating significant economic and