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 July 2025 | Viewed by 411

Special Issue Editor


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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

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Keywords

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

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Published Papers (1 paper)

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Review

33 pages, 6057 KiB  
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 281
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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