Atomic-Level Catalysts for High-Value Conversion of Small Molecules

Dear Colleagues,

Atomic-level catalysts—encompassing single-atom catalysts (SACs), dual-atom catalysts (DACs), and sub-nanocluster catalysts—represent the ultimate frontier in catalyst miniaturization, achieving near-complete atom utilization with virtually 100% active site exposure. The field was catalyzed by the seminal experimental identification of single-atom Pt on FeO_x by Zhang et al. in 2011, which sparked a research revolution. Over the past decade, breakthroughs in aberration-corrected scanning transmission electron microscopy (AC-STEM), synchrotron-based operando spectroscopy, and machine-learning-driven theoretical modeling have propelled the field forward at an unprecedented pace.

These atomic-scale catalysts have demonstrated remarkable activity, selectivity, and stability in transforming small molecules—including CO₂, N₂, O₂, CO, and CH₄—into high-value chemicals such as methanol, ethylene, ammonia, formic acid, and urea under mild conditions. By bridging heterogeneous catalysis, electrocatalysis, and photocatalysis, atomic-level catalysts have emerged as one of the most dynamic and impactful research domains in materials science and sustainable chemistry, offering transformative solutions to global energy and environmental challenges.

Aim and Scope of the Special Issue

This Special Issue aims to showcase cutting-edge advances in the rational design, precision synthesis, operando characterization, theoretical understanding, and practical application of atomic-level catalysts for the selective, high-value conversion of small molecules. We seek contributions that demonstrate how atomic-precision engineering enables unprecedented selectivity, energy efficiency, and scalability in transforming abundant feedstocks—such as CO₂, N₂, CH₄, and biomass derivatives—into valuable chemicals and fuels. The scope encompasses, but is not limited to, the following:

• Synthesis and stabilization: Novel strategies for preparing and anchoring single-atom, dual-atom, and cluster catalysts on diverse supports
• Innovative synthesis and stabilization strategies for SACs, DACs, and sub-nanoclusters;
• Operando/in situ techniques revealing dynamic active sites and reaction intermediates;
• Advanced computational modeling (DFT, machine learning, microkinetic simulations);
• Electrocatalytic, photocatalytic, and thermocatalytic high-value transformations;
• Tandem/coupled systems integrating small-molecule activation with downstream C–C/C–N bond formation.

Cutting-Edge Research

The field is advancing rapidly across multiple frontiers, including the following:

• Dynamic active sites: Real-time observation of structural reconstruction and dynamic coordination changes under reaction conditions;
• Synergistic multi-atom ensembles: Dual-atom and cluster catalysts enabling cooperative activation for multi-electron/proton-coupled reactions;
• Electronic structure engineering: Manipulation of spin states, orbital hybridization, and charge distribution for enhanced selectivity;
• Advanced support materials: Integration with 2D materials (MXenes, graphene), MOF-derived carbons, and high-entropy alloy substrates;
• Tandem catalytic systems: Cascade reactions combining CO₂/N₂ reduction with subsequent C–C/C–N coupling for complex molecule synthesis;
• AI-driven discovery: Machine-learning-guided screening and inverse design of optimal atomic configurations;
• Industrial-scale performance: Achieving >1000 h stability and >300 mA cm^-2 current densities for practical applications.

What Kind of Papers We Are Soliciting

We invite original research articles, comprehensive reviews, forward-looking perspectives, and communications that report significant advances in atomic-level catalysis. Topics of particular interest include the following:

• Novel synthetic routes and stabilization methods for stable atomic-level catalysts;
• Operando/in situ studies uncovering true active sites and reaction pathways;
• High-selectivity transformations of CO₂, N₂, CH₄, or biomass to C1/C2+ or N-containing products;
• Atomic catalysts for electrosynthesis of high-value chemicals (e.g., urea, ethylene glycol, formic acid, acetic acid);
• Theoretical insights into electronic structure–performance correlations;
• Strategies for scale-up, long-term stability, cost reduction, and reactor engineering.

All manuscripts will undergo rigorous peer review to ensure the highest scientific standards. We welcome submissions that push the boundaries of knowledge in atomic-level catalysis and accelerate the translation of fundamental discoveries into practical, sustainable technologies.

We look forward to receiving your high-quality contributions to this timely and rapidly evolving field.

Dr. Xianyun Peng
Dr. Yanan Ma
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• atomic-level catalysts
• single-atom catalysts
• dual-atom catalysts
• sub-nanocluster catalysts
• small-molecule conversion
• high-value chemicals
• electrocatalysis
• thermocatalysis
• operando characterization
• tandem catalysis