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Catalysts
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Single-Atom Catalysts: Current Trends, Challenges, and Prospects
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Single-Atom Catalysts: Current Trends, Challenges, and Prospects

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Catalytic Materials".

Deadline for manuscript submissions: 31 January 2026 | Viewed by 4341

Special Issue Editor

Dr. Ruonan Guo

E-Mail Website
Guest Editor
Chinese Research Academy of Environmental Sciences, Beijing, China
Interests: single-atom catalysis; advanced oxidation process; photocatalytic; electrochemical oxidation; wastewater treatment; Fenton

Special Issue Information

Dear Colleagues,

Currently, a key focus in energy, materials, and biological applications is the identification of efficient catalysts that offer high activity, selectivity, and stability. Single-atom catalysts (SACs) have garnered significant attention in these areas due to their unique characteristics, such as atomically dispersed active sites, which optimize the utilization of metal atoms while reducing costs. In energy applications, SACs are employed in hydrogen production, CO2 reduction, and fuel cell reactions. In materials science, they play a crucial role in enhancing the mechanical and electronic properties of functional materials, such as in the development of advanced polymers and nanocomposites. In the biological domain, SACs are emerging as highly effective catalysts for enzyme-like reactions, drug synthesis, and biosensing. Their exceptional reactivity is largely driven by the coordination environment of the single atoms, strong metal–support interactions, and tunable electronic structures. Despite their potential, challenges remain, such as maintaining stability against aggregation and preserving activity under real-world conditions. One promising approach to addressing these issues is the engineering of advanced supports and the design of optimized coordination environments to stabilize the single atoms.

This Special Issue will showcase the latest advancements in SACs across energy, materials, and biological applications. We invite original research papers and short reviews on these topics for submission.

Dr. Ruonan Guo
Guest Editor

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. Catalysts is an international peer-reviewed open access monthly 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 2200 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.

Keywords

  • single-atom catalyst
  • atomically dispersed catalyst
  • heterogeneous catalysis
  • energy conversion
  • thermal catalysis
  • electrocatalysis
  • photocatalysis
  • metal–support interactions

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Published Papers (4 papers)

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Research

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13 pages, 2872 KB  
Article
Single TM−N4 Anchored on Topological Defective Graphene for Electrocatalytic Nitrogen Reduction: A DFT Study
by Shuxin Kuai, Haozhe Dong, Xuemei Duan, Meiyan Wang and Jingyao Liu
Catalysts 2025, 15(12), 1135; https://doi.org/10.3390/catal15121135 - 3 Dec 2025
Viewed by 239
Abstract
Defect engineering can effectively regulate the catalytic activity of single-atom catalysts anchored on the graphene substrate. Based on graphene with topological defects consisting of 5,7-membered carbon rings, we designed and investigated twenty transition metal single-atom catalysts TM-N4-C57 (TM = Sc~Cu, Zr~Mo, [...] Read more.
Defect engineering can effectively regulate the catalytic activity of single-atom catalysts anchored on the graphene substrate. Based on graphene with topological defects consisting of 5,7-membered carbon rings, we designed and investigated twenty transition metal single-atom catalysts TM-N4-C57 (TM = Sc~Cu, Zr~Mo, Ru, Rh, Hf~Ir) for electrocatalytic nitrogen reduction reaction (NRR) using density functional theory (DFT) calculations. Employing a screening strategy that considers binding energy, N2 adsorption, catalytic activity, selectivity, and thermal stability, we ultimately screened out two electrocatalysts (Mo-N4-C57 and W-N4-C57) with excellent catalytic activity and selectivity. The NRR pathways on these two catalysts proceed through distal and consecutive pathways, with limiting potentials of −0.19 and −0.53 V for Mo-N4-C57 and W-N4-C57, respectively. The activity origin was elucidated through the analysis of partial density of states (PDOS) and crystal orbital Hamilton populations (COHP), suggesting that the interaction between Mo and NH2 in the *NH2 intermediate is relatively weak. An excellent linear relationship between UL and ICOHP has been identified, suggesting it as a descriptor. This work provides a theoretical basis for designing efficient NRR catalysts with modified second coordination spheres. Full article
(This article belongs to the Special Issue Single-Atom Catalysts: Current Trends, Challenges, and Prospects)
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21 pages, 4980 KB  
Article
First Principles Evaluation of Platinum Cluster Metal–Support Interactions on Nitrogen-Doped Carbon Supports
by Vu Nguyen and Shubham Vyas
Catalysts 2025, 15(7), 635; https://doi.org/10.3390/catal15070635 - 29 Jun 2025
Cited by 1 | Viewed by 941
Abstract
The fundamental chemistries and electronic structures of platinum catalysts over nitrogen-doped carbon supports were examined to determine the subtle yet important roles graphitic defect-based and pyridinic defect-based nitrogen defects have in stabilizing platinum. These roles address and extend previously gathered incomplete knowledge of [...] Read more.
The fundamental chemistries and electronic structures of platinum catalysts over nitrogen-doped carbon supports were examined to determine the subtle yet important roles graphitic defect-based and pyridinic defect-based nitrogen defects have in stabilizing platinum. These roles address and extend previously gathered incomplete knowledge of how combinations of graphitic defect and pyridinic defect affect the local electronic structure, leading to a greater unified understanding of platinum stability. A theoretical study was designed where different atomically sized platinum clusters were investigated over seven different nitrogen defect combinations on graphene carbon support. Differently sized platinum clusters offered parametric insights into the differences in metal–support interactions. Full article
(This article belongs to the Special Issue Single-Atom Catalysts: Current Trends, Challenges, and Prospects)
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Review

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17 pages, 1211 KB  
Review
Applications and Perspectives of Life Cycle Assessment in the Green Design of Single-Atom Catalysts
by He Gao, Ruonan Guo, Changsheng Guo, Ningqing Lv and Jian Xu
Catalysts 2025, 15(11), 1007; https://doi.org/10.3390/catal15111007 - 23 Oct 2025
Viewed by 1047
Abstract
Single-atom catalysts (SACs) have attracted extensive attention owing to their outstanding catalytic performance and nearly complete atom utilization efficiency. However, the environmental sustainability of SACs across their full life cycle has not yet been systematically investigated. This review emphasizes the necessity of integrating [...] Read more.
Single-atom catalysts (SACs) have attracted extensive attention owing to their outstanding catalytic performance and nearly complete atom utilization efficiency. However, the environmental sustainability of SACs across their full life cycle has not yet been systematically investigated. This review emphasizes the necessity of integrating life cycle assessment (LCA) into SACs to support their sustainable development. By analyzing the structural characteristics, synthesis strategies, and representative application fields, this study examines how LCA principles can be employed to reveal the hidden environmental burdens associated with raw material extraction, synthesis processes, usage stages, and end-of-life management. Based on existing LCA case studies of catalytic materials, this review identifies the key challenges in the SACs field and proposes a preliminary framework for sustainable SAC design with LCA as a guiding approach. Finally, the review summarizes the current challenges and future perspectives, emphasizing that developing more specific evaluation standards, improving database construction, and adopting dynamic assessment methods are essential to shift LCA from a passive evaluation tool to an active design strategy that drives the green development of next-generation SACs. Full article
(This article belongs to the Special Issue Single-Atom Catalysts: Current Trends, Challenges, and Prospects)
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33 pages, 6057 KB  
Review
Evaluating Theoretical Approaches to Nitrogen-Doped Carbon Supports
by Vu Nguyen and Shubham Vyas
Catalysts 2025, 15(5), 473; https://doi.org/10.3390/catal15050473 - 11 May 2025
Viewed by 1693
Abstract
Catalysis requires extrapolations from computational models to the catalytic activity observed under practical operating conditions, especially for single-atom catalysts, to be made. Thus, it is necessary to understand the fundamental interactions at an atomistic level to rationally design systems for targeted practical applications. [...] Read more.
Catalysis requires extrapolations from computational models to the catalytic activity observed under practical operating conditions, especially for single-atom catalysts, to be made. Thus, it is necessary to understand the fundamental interactions at an atomistic level to rationally design systems for targeted practical applications. With that in mind, the key aspects and parameterization of these model systems are especially important as they will heavily affect the validity of those extrapolations. Rigorously developed models and protocols with well-defined and understood metrics and interactions are reviewed to begin to provide an overview of the best theoretical practices for designing nitrogen-doped carbon supports. Full article
(This article belongs to the Special Issue Single-Atom Catalysts: Current Trends, Challenges, and Prospects)
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