Pushing Boundaries: The Design, Stabilization, and Application of Single-Site Catalysts

In the rapidly evolving landscape of heterogeneous catalysis, single-site catalysts are setting a new benchmark for precision, selectivity, and sustainability. Unlike conventional catalysts, these atomically defined materials offer the tantalizing possibility of maximum efficiency with minimal waste, unlocking new frontiers in clean energy, green chemistry, and beyond.

Breakthroughs in catalyst design — from stable inorganic/organic promoter integration to advanced synthesis methods enabling atom-precise structures — have created unprecedented opportunities to control catalytic behavior at the most fundamental level. Yet, major scientific challenges remain: How do we fine-tune the structure and environment of single sites for ultimate stability and reactivity? What governs their unique selectivity across different reactions and supports? How can ligand-functionalized systems mimic the elegance of nature’s enzymes?

This Research Topic invites cutting-edge contributions — both experimental and theoretical/computational — that advance our understanding and application of single-site catalysts. We are particularly interested in studies that introduce novel design strategies, deepen insight into stabilization mechanisms, and explore transformative applications.

Key areas of focus include, but are not limited to:

- Single-site catalysis in thermochemical processes, electrocatalysis, and photocatalysis, with special interest in C1 molecule activation.

- Structure, dynamics, and stability of single atoms anchored on oxide, carbon, and hybrid supports.

- Ligand-modified single-site catalysts for biomimetic transformations and selective chemical synthesis.

- Single-atom catalysis in porous frameworks, including zeolites, covalent-organic frameworks (COFs), and metal-organic frameworks (MOFs).

- Chiral single-site catalyst design for achieving high-fidelity enantioselective catalysis.

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• Mini Review
• Original Research
• Perspective
• Review

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• Mini Review
• Original Research
• Perspective
• Review

Keywords: Single site catalysis, heterogeneous catalysis, C1 activation, catalytic stability, ligand-functionalisation

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.