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The 15th Anniversary of Nanomaterials: Single-Atom Catalysts in Electrocatalytic and Photocatalytic Processes

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Energy and Catalysis".

Deadline for manuscript submissions: closed (31 December 2025) | Viewed by 2033

Special Issue Editors

Prof. Dr. Yuechang Wei

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Guest Editor
College of Science, China University of Petroleum, Beijing 102249, China
Interests: environmental catalysis; photocatalysis; CO2 conversion; vehicle exhaust gas purification
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Tierui Zhang

grade E-Mail Website
Guest Editor
Key Laboratory of Photochemical Conversion and Optoelectronic, Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
Interests: chemistry; photocatalysts; cyanogen; graphitic carbon nitride; carbon dioxide; electrocatalysts; chemical reduction
Prof. Dr. Zaicheng Sun

grade E-Mail Website
Guest Editor
Department of Chemistry and Biology, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, China
Interests: photo-response nanomaterials for energy and the environment; carbon dots and their applications
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Single-atom catalysts (SACs) are characterized by isolated metal atoms anchored on supports (e.g., carbon matrices, metal–organic frameworks, or metal oxides) via strong metal–support interactions (SMSIs), such as covalent bonding, coordination effects, or electronic coupling. Compared to conventional nanoparticle-based catalysts, SACs achieve atomic-level dispersion of metal species, thereby maximizing the exposure of catalytic active sites. Their unique architecture ensures near-100% atomic utilization efficiency and enables precise modulation of coordination environments (e.g., ligand type, coordination number adjustment) and electronic states (e.g., d-band center, oxidation state adjustment), which are critical for enhancing activity and selectivity in electrocatalysis (e.g., O2/H2 evolution reactions, CO2 reduction) and photocatalysis (e.g., water splitting, pollutant degradation). For instance, SACs optimize metal–support interactions to accelerate reaction kinetics in electrocatalysis, while their single-atom properties promote charge separation and reduce activation barriers in photocatalytic processes.

Recent advancements in controlled synthesis, atomic-scale characterization, and theoretical modeling have deepened our understanding of the structure–performance relationships in SACs, further expanding their potential applications in energy conversion and environmental catalysis. This Special Issue seeks to showcase cutting-edge research in SACs, spanning from innovative synthetic strategies and mechanistic insights to their integration into practical catalytic systems. We invite researchers from around the world to contribute high-quality original research and review articles to advance this rapidly evolving field.

Prof. Dr. Yuechang Wei
Prof. Dr. Tierui Zhang
Prof. Dr. Zaicheng Sun
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.

Keywords

  • single-atom catalysts (SACs)
  • atomic-level dispersion
  • electrocatalytic applications
  • photocatalytic mechanisms
  • active site engineering
  • energy conversion and storage
  • electronic structure calculations
  • synergistic catalytic effects

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Published Papers (2 papers)

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Review

16 pages, 4013 KB  
Review
Single-Atom Site Photocatalysts Boosting Organic Synthesis: The Integration of a Metal Active Site and Photosensitive Unit
by Haoyue Sun, Yu Yang, Yanchang Liu, Dongxue Yang, Yichang Liu and Zaicheng Sun
Nanomaterials 2026, 16(2), 129; https://doi.org/10.3390/nano16020129 - 19 Jan 2026
Viewed by 603
Abstract
Metallaphotoredox catalysis merges the powerful bond-forming abilities of transition metal catalysis with unique electron or energy transfer pathways accessible in photoexcited states, injecting new vitality into organic synthesis. However, most transition metal catalysts cannot be excited by visible light. Thus, prevalent metallaphotoredox catalytic [...] Read more.
Metallaphotoredox catalysis merges the powerful bond-forming abilities of transition metal catalysis with unique electron or energy transfer pathways accessible in photoexcited states, injecting new vitality into organic synthesis. However, most transition metal catalysts cannot be excited by visible light. Thus, prevalent metallaphotoredox catalytic systems require dual catalysts: a transition metal catalyst and a separate photosensitizer. This leads to inefficient electron transfer between these two low-concentration catalytic species, which often limits overall photocatalytic performance. Single-atom site catalysts (SASCs) offer a promising solution, wherein isolated and quasi-homogeneous transition metal sites are anchored on heterogeneous supports. When semiconductors are employed as the support, the photosensitive unit and transition metal catalytic site can be integrated into one system. This integration switches the electron transfer mode from intermolecular to intramolecular, thereby significantly enhancing photocatalytic efficiency. Furthermore, such heterogeneous catalysts are easier to separate and reuse. This review summarizes recent advances in the application of SASCs for photocatalytic organic synthesis, with a particular focus on elucidating structure–activity relationships of the single-atom sites. Full article
(This article belongs to the Special Issue The 15th Anniversary of Nanomaterials: Single-Atom Catalysts in Electrocatalytic and Photocatalytic Processes)
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Graphical abstract

24 pages, 2470 KB  
Review
Metal–Support Interactions in Single-Atom Catalysts for Electrochemical CO2 Reduction
by Alexandra Mansilla-Roux, Mayra Anabel Lara-Angulo and Juan Carlos Serrano-Ruiz
Nanomaterials 2026, 16(2), 103; https://doi.org/10.3390/nano16020103 - 13 Jan 2026
Cited by 1 | Viewed by 984
Abstract
Electrochemical CO2 reduction (CO2RR) is a promising route to transform a major greenhouse gas into value-added fuels and chemicals. However, its deployment is still hindered by the sluggish activation of CO2, poor selectivity toward multielectron products, and competition [...] Read more.
Electrochemical CO2 reduction (CO2RR) is a promising route to transform a major greenhouse gas into value-added fuels and chemicals. However, its deployment is still hindered by the sluggish activation of CO2, poor selectivity toward multielectron products, and competition with the hydrogen evolution reaction (HER). Single-atom catalysts (SACs) have emerged as powerful materials to address these challenges because they combine maximal metal utilization with well-defined coordination environments whose electronic structure can be precisely tuned through metal–support interactions. This minireview summarizes current understanding of how structural, electronic, and chemical features of SAC supports (e.g., porosity, heteroatom doping, vacancies, and surface functionalization) govern the adsorption and conversion of key CO2RR intermediates and thus control product distributions from CO to CH4, CH3OH and C2+ species. Particular emphasis is placed on selectivity descriptors (e.g., coordination number, d-band position, binding energies of *COOH and *OCHO) and on rational design strategies that exploit curvature, microenvironment engineering, and electronic metal–support interactions to direct the reaction along desired pathways. Representative SAC systems based primarily on N-doped carbons, complemented by selected examples on oxides and MXenes are discussed in terms of Faradaic efficiency (FE), current density and operational stability under practically relevant conditions. Finally, the review highlights remaining bottlenecks and outlines future directions, including operando spectroscopy and data-driven analysis of dynamic single-site ensembles, machine-learning-assisted DFT screening, scalable mechanochemical synthesis, and integration of SACs into industrially viable electrolyzers for carbon-neutral chemical production. Full article
(This article belongs to the Special Issue The 15th Anniversary of Nanomaterials: Single-Atom Catalysts in Electrocatalytic and Photocatalytic Processes)
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