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Catalysts
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Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability
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Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability

A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: 31 July 2026 | Viewed by 9898

Special Issue Editor

Prof. Dr. Minghua Qiao

E-Mail Website
Guest Editor
State Key Laboratory of Porous Materials for Separation and Conversion, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200438, China
Interests: amorphous and rapidly quenched alloys; Fischer–Tropsch synthesis; CO₂ hydrogenation; photo-/electro-catalytic O₂ reduction for light hydrocarbon upgrading; catalytic material synthesis (biomass/molecular sieve-based)

Special Issue Information

Dear Colleagues,

The catalytic conversion of small molecules, such as oxygen (O2), carbon monoxide (CO), carbon dioxide (CO2) and light hydrocarbons, represents a critical means of addressing global energy demands and environmental sustainability. These molecules, which play a pivotal role in various industrial applications, ranging from energy production to chemical synthesis, pose unique challenges that require innovative catalytic solutions for efficient and sustainable transformation.

This Special Issue aims to highlight recent advancements and breakthroughs in the field of catalysis, particularly when targeting the conversion of these small molecules. We seek contributions that explore novel catalyst designs, mechanisms, and applications that aim to enhance the efficiency, selectivity, and stability of processes involving O2, CO, CO2 and C3H8. The scope of this Special Issue therefore includes, but is not limited to, the following topics:

The development of advanced catalytic systems for selective oxidation or reduction reactions involving these molecules.

Innovations in CO2 capture, activation, and conversion technologies for the synthesis of valuable chemicals and fuels.

Catalytic approaches for the direct conversion of light hydrocarbons to higher value products, including olefins and aromatics.

New insights into the activation mechanisms of molecular oxygen and its application in selective oxidations.

Strategies for enhancing reaction efficiencies and reducing environmental impacts through catalytic processes tailored to these small molecules.

We welcome the submission of original research articles, reviews, and perspectives that contribute to our understanding of catalytic science and technology in this crucial area. By compiling interdisciplinary efforts, we aim to foster innovations that lead to more sustainable and economically viable industrial applications.

We are looking forward to receiving your insightful contributions.

Prof. Dr. Minghua Qiao
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

  • small-molecule catalytic conversion
  • oxygen activation
  • CO2 utilization
  • light hydrocarbon valorization
  • selective oxidation/reduction
  • sustainable fuels and chemicals

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Published Papers (9 papers)

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Research

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19 pages, 14851 KB  
Article
Support-Active Phase Interaction in Oxidized and Reduced NiFe-Based Bifunctional Oxygen Carriers for Biomass Chemical Looping Gasification
by Wenqing Chen, Zihao Zhang, Xuwen Gao, Zeng Liu, Tao He, Zhiqi Wang, Jianqing Li, Jinzhi Zhang, Ruidong Zhao and Jinhu Wu
Catalysts 2026, 16(5), 375; https://doi.org/10.3390/catal16050375 - 23 Apr 2026
Viewed by 239
Abstract
The rational design of oxygen carriers (OCs) is critical for enhancing biomass chemical looping gasification (BCLG) performance. This work systematically investigated the effects of different supports (Al2O3, ZrO2, TiO2, SiO2) on the performance [...] Read more.
The rational design of oxygen carriers (OCs) is critical for enhancing biomass chemical looping gasification (BCLG) performance. This work systematically investigated the effects of different supports (Al2O3, ZrO2, TiO2, SiO2) on the performance of NiFe-based OCs with oxidation and catalytic reforming functions. The gasification reactivity and support-active phase interaction of OCs in both oxidized and reduced states were evaluated. XRD, H2-TPR, XPS, and SEM techniques were employed to characterize the phase composition, synergistic interactions, and surface morphology. The results showed that NiFeAl exhibited the optimal gasification performance in both oxidized and reduced states, achieving a syngas (H2 + CO) yield of approximately 1.4 m3/kg (dry walnut shell). NiFeAl featured a higher Fe binding energy, abundant cavity structures, and the uniform dispersion of Ni and Fe on Al2O3, which confirm the formation of an appropriately strong Ni-Fe-Al ternary system. In contrast, NiFeZr suffered from the higher CO2 yield, attributed to the over-oxidation caused by the weak interactions. NiFeTi and NiFeSi had lower syngas yields due to their poor reducibility induced by excessively strong interactions. This work verifies that moderate support-active phase interactions in OCs are optimal for BCLG. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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16 pages, 2076 KB  
Article
Morphology Dependence of Catalytic Properties of CeO2 Nanocatalysts for One-Step CO2 Conversion to Diethyl Carbonate
by Siru Chen, Yiwen Chen, Jun Yin, Guocheng Deng, Jie Xu, Fei Wang and Bing Xue
Catalysts 2026, 16(1), 58; https://doi.org/10.3390/catal16010058 - 4 Jan 2026
Viewed by 892
Abstract
The conversion of CO2 into value-added chemicals exemplifies an innovative and eco-friendly approach to addressing carbon emissions. In this study, shape-specific CeO2 nanocrystals (nanorods, nanocubes, and nanoparticles) were successfully synthesized and employed as catalysts to study the structure-dependent behavior and reaction [...] Read more.
The conversion of CO2 into value-added chemicals exemplifies an innovative and eco-friendly approach to addressing carbon emissions. In this study, shape-specific CeO2 nanocrystals (nanorods, nanocubes, and nanoparticles) were successfully synthesized and employed as catalysts to study the structure-dependent behavior and reaction mechanism for one-step CO2 conversion to diethyl carbonate (DEC). Among the three catalysts, CeO2 nanorods (Ce-NR) exhibited the best catalytic activity in the synthesis of DEC from CO2 compared with CeO2 nanocubes (Ce-NC) and nanoparticles (Ce-NP), which achieved the DEC production of 1.32 mmolDEC/gcat at 423 K and 5 MPa for 4 h. Comprehensive characterization further confirmed the enhanced activity of Ce-NR originated from the morphology effect, particularly the promotion of oxygen vacancies and Ce3+ species, which promoted reaction activity. Furthermore, the Ce-NR catalyst almost retained 1.32 mmolDEC/gcat DEC production of its initial activity after four cycles, underscoring its exceptional stability and promising industrial scalability. These findings provide fundamental insights to guide the rational design of efficient catalysts for CO2 activation and other critical transformations. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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22 pages, 3092 KB  
Article
Catalytic Co-Pyrolysis of Chinese Oil Shales for Enhanced Shale Oil Yield and Quality: A Kinetic and Experimental Study
by Yang Meng, Feng Xu, Jiayong Feng, Hang Xiao and Chengheng Pang
Catalysts 2025, 15(11), 1076; https://doi.org/10.3390/catal15111076 - 13 Nov 2025
Viewed by 1031
Abstract
In response to the urgent need for sustainable energy solutions and efficient fossil resource utilization, the current research is conducted to examine the catalytic co-pyrolysis of four typical Chinese oil shales. The study assesses the ability of synergistic interactions, which are the result [...] Read more.
In response to the urgent need for sustainable energy solutions and efficient fossil resource utilization, the current research is conducted to examine the catalytic co-pyrolysis of four typical Chinese oil shales. The study assesses the ability of synergistic interactions, which are the result of organic and inorganic components, to improve the aspect of thermal behavior, decrease the activation energy and improve the shale oil quality. Thermogravimetric analysis in conjunction as Flynn–Wall–Ozawa (FWO), Kissinger–Akahira–Sunose (KAS) and integral master-plots approaches showed that there were low activation energies and better reaction kinetics in blended systems. Fischer assay and GC-MS were utilized in product distribution and product composition evaluation, respectively. Optimization increased gas yield and oil composition stabilization in the blended gas, which is found due to the catalytic functions of AAEMs and clay minerals. This contribution facilitates the development of catalytic co-processing solutions where better conversion and reduced carbon intensity are achieved in the production of fossil-based energy. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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19 pages, 3963 KB  
Article
Safety and Process Intensification of Catalytic Reduction of 4-Nitophenol Using Sodium Borohydride in Flow Microreactor System
by Ahmed Ibrahim Elhadad and Magdalena Luty-Błocho
Catalysts 2025, 15(11), 1038; https://doi.org/10.3390/catal15111038 - 2 Nov 2025
Cited by 3 | Viewed by 1470
Abstract
In this work, a novel approach for the catalytic reduction of 4-nitrophenol to 4-aminophenol using sodium borohydride is proposed. It was shown that a continuous-flow microreactor system is an optimal tool for PdNP synthesis with dimensions of 3.0 ± 0.5 nm, as well [...] Read more.
In this work, a novel approach for the catalytic reduction of 4-nitrophenol to 4-aminophenol using sodium borohydride is proposed. It was shown that a continuous-flow microreactor system is an optimal tool for PdNP synthesis with dimensions of 3.0 ± 0.5 nm, as well as the performance of catalytic tests with high process efficiency, while keeping a high level of safety. The results obtained from the microreactor system allowed for 100% conversion to 4-aminophenol and were compared to processes carried out in a batch reactor, as well as to a hybrid system which was a combination of a microreactor (synthesis of PdNPs) and batch reactor (catalytic test). These investigations were enhanced by kinetic studies, for which a stopped-flow spectrophotometer was applied due to the extremely high rate of the reaction, i.e., formation of PdNPs (2.1 s), as well as to measure in situ the rate of the heterogeneous catalytic process. To visualize the progress of the heterogeneous reaction more precisely, color coding based on transmittance measurements was employed. Furthermore, to deepen the understanding of the process, a detailed mechanism supported by DFT calculations for the conversion of 4-nitrophenol to 4-aminophenol in the presence of PdNPs was proposed. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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14 pages, 1362 KB  
Article
Synthesis of Glyceric Acid by Mixed-Metal Oxide-Supported AuPt Alloy Catalyst in Mild Conditions
by Zhiqing Wang, Jianchuan Jin, Aiqian Jin, Shiyu Li, Xinyue Chen, Tongjie Hu, Lingqin Shen and Hengbo Yin
Catalysts 2025, 15(10), 963; https://doi.org/10.3390/catal15100963 - 8 Oct 2025
Viewed by 933
Abstract
Thermal valorization of surplus biomass-derived feedstocks such as glycerol into high-value chemicals represents a sustainable strategy for biomass utilization and decarbonization of chemical manufacturing. However, conventional glycerol conversion processes are often restricted to low-value C1 products owing to rapid C–C bond cleavage during [...] Read more.
Thermal valorization of surplus biomass-derived feedstocks such as glycerol into high-value chemicals represents a sustainable strategy for biomass utilization and decarbonization of chemical manufacturing. However, conventional glycerol conversion processes are often restricted to low-value C1 products owing to rapid C–C bond cleavage during thermo-oxidation. Herein, we report highly efficient Au-Pt bimetallic alloy catalysts supported on mixed-oxide catalysts that enable the selective oxidation of glycerol under ambient conditions in the absence of a base. The synergistic interaction between Au and Pt promotes preferential oxidation of the terminal hydroxyl groups while preserving the C3 backbone, thereby affording the desirable C3 product, glyceric acid. The single-factor experiments and response surface analysis demonstrated that the Au-Pt bimetallic alloy catalysts supported on the mixed oxide MgO-Al2O3 exhibited a glycerol conversion of up to 82.0% and a glyceric acid selectivity of 62.1% under favorable reaction conditions. Kinetic studies further indicated that the activation energy of this catalyst in the reaction system is 32.7 kJ/mol. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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18 pages, 4134 KB  
Article
Stirring-Assisted In Situ Construction of Highly Dispersed MoS2/g-C3N4 Heterojunctions with Enhanced Edge Exposure for Efficient Photocatalytic Hydrogen Evolution
by Shuai Liu, Yipei Chen, Honglei Zhang, Yang Meng, Tao Wu and Guangsuo Yu
Catalysts 2025, 15(9), 808; https://doi.org/10.3390/catal15090808 - 25 Aug 2025
Cited by 2 | Viewed by 1333
Abstract
Constructing heterojunction photocatalysts with efficient interfacial charge transfer is critical for solar-driven hydrogen evolution. In this study, a highly dispersed MoS2/g-C3N4 composite was successfully synthesized via a stirring-assisted hydrothermal in situ growth strategy. The introduction of stirring during [...] Read more.
Constructing heterojunction photocatalysts with efficient interfacial charge transfer is critical for solar-driven hydrogen evolution. In this study, a highly dispersed MoS2/g-C3N4 composite was successfully synthesized via a stirring-assisted hydrothermal in situ growth strategy. The introduction of stirring during synthesis significantly enhanced the uniform dispersion of MoS2 nanosheets and exposed abundant edge sites, leading to well-integrated heterojunctions with enhanced interfacial contact. Comprehensive structural and photoelectronic characterizations (XRD, SEM, TEM, EDS mapping, UV–Vis, TRPL, EIS, EPR) confirmed that the composite exhibited improved visible-light absorption, accelerated charge separation, and suppressed recombination. Under simulated solar irradiation with triethanolamine (TEOA) as a sacrificial agent, the optimized 24% MoS2/g-C3N4-S catalyst achieved a high hydrogen evolution rate of 14.33 mmol·g−1·h−1 at a catalyst loading of 3.2 mg, significantly outperforming the unstirred and pristine components, and demonstrating excellent cycling stability. Mechanistic studies revealed that the performance enhancement is attributed to the synergistic effects of Type-II heterojunction formation and edge-site-rich MoS2 co-catalysis. This work provides a scalable approach for non-noble metal interface engineering and offers insight into the design of efficient and durable photocatalysts for solar hydrogen production. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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15 pages, 1752 KB  
Article
Acetate-Assisted Preparation of High-Cu-Content Cu-SSZ-13 with a Low Si/Al Ratio: Distinguishing Cu Species and Origins
by Dongxu Han, Ying Xin, Junxiu Jia, Jin Wang and Zhaoliang Zhang
Catalysts 2025, 15(8), 741; https://doi.org/10.3390/catal15080741 - 4 Aug 2025
Viewed by 1255
Abstract
The rational design of high-performance Cu-SSZ-13 catalysts with enhanced low-temperature activity represents a critical challenge for meeting stringent Euro VII emission standards in diesel aftertreatment systems. Elevating Cu loading can theoretically improve catalytic performance; however, one-time ion exchange using common CuSO4 solution [...] Read more.
The rational design of high-performance Cu-SSZ-13 catalysts with enhanced low-temperature activity represents a critical challenge for meeting stringent Euro VII emission standards in diesel aftertreatment systems. Elevating Cu loading can theoretically improve catalytic performance; however, one-time ion exchange using common CuSO4 solution makes it hard to accomplish high Cu-ion contents. Herein, we demonstrate that the conventional ion-exchange method, adopting Cu(CH3COO)2 as precursor in NH4-SSZ-13 zeolite with a low Si/Al ratio (≈6–7), can achieve higher Cu content while maintaining superior dispersion of active sites. Comprehensive characterizations reveal a dual incorporation mechanism: canonical Cu2+ ion exchange and unique adsorption of the [Cu(CH3COO)]+ complex. In the latter case, the surface-adsorbed [Cu(CH3COO)]+ ions form high-dispersion CuOx species, while the framework-confined ones convert to active Z[Cu2+(OH)]+ ions. The Cu(CH3COO)2-exchanged Cu-SSZ-13 catalyst exhibits superior low-temperature SCR activity and hydrothermal stability to its CuSO4-exchanged counterpart, making it particularly suitable for close-coupled SCR applications. Our findings provide fundamental insights into Cu speciation control in zeolites and present a scalable, industrially viable approach for manufacturing next-generation SCR catalysts capable of meeting future emission regulations. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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Review

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28 pages, 2904 KB  
Review
Catalytic Effects of Nanocage Heterostructures in Lithium-Sulfur Batteries
by Tianhao Ding, Haiyan Zhu, Zhequn Ren, Shanlin Chen, Jianxiao Shang, Tingting Li, Guohao Yin, Yuyuan Huang, Shaobo Jia, Chou Wu and Yawei Li
Catalysts 2026, 16(1), 51; https://doi.org/10.3390/catal16010051 - 2 Jan 2026
Cited by 3 | Viewed by 724
Abstract
With the increasing demand for high-energy-density energy storage systems in electric vehicles, smart grids, and portable electronic devices, the energy density of traditional lithium-ion batteries is approaching its theoretical limit. Lithium-sulfur (Li-S) batteries are regarded as strong candidates for next-generation high-performance energy storage [...] Read more.
With the increasing demand for high-energy-density energy storage systems in electric vehicles, smart grids, and portable electronic devices, the energy density of traditional lithium-ion batteries is approaching its theoretical limit. Lithium-sulfur (Li-S) batteries are regarded as strong candidates for next-generation high-performance energy storage systems due to their high theoretical energy density (2567 Wh kg−1), low cost, and environmental friendliness. However, the commercialization of Li-S batteries still faces key challenges such as the shuttle effect, sluggish reaction kinetics, volume expansion, and lithium anode corrosion. To address these issues, researchers have developed various functional materials and structural design strategies, among which heterostructures and nanocage host materials show significant advantages. This review systematically summarizes the basic principles, key problems, and solving strategies of lithium-sulfur (Li-S) batteries, focusing on the role of nanocage heterostructures in enhancing polysulfide adsorption, catalytic conversion, and structural stability, and outlines their future development path in high-energy-density Li-S batteries. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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24 pages, 9764 KB  
Review
Recent Advances in Photocatalytic Conversion of Furfural
by Shuo Wang, Yingjie Liu, Zongyang Ya, Shen Yan and Hua Wang
Catalysts 2025, 15(12), 1132; https://doi.org/10.3390/catal15121132 - 3 Dec 2025
Cited by 1 | Viewed by 1244
Abstract
The photocatalytic conversion of biomass-derived furfural (FUR) represents a promising pathway for producing value-added chemicals and fuels in the context of sustainable energy and chemical synthesis. In this case, performance optimization and design of both traditional and novel catalysts are urgently demanded, aiming [...] Read more.
The photocatalytic conversion of biomass-derived furfural (FUR) represents a promising pathway for producing value-added chemicals and fuels in the context of sustainable energy and chemical synthesis. In this case, performance optimization and design of both traditional and novel catalysts are urgently demanded, aiming to provide theoretical guidance and technical support for efficient and selective photocatalytic conversion. This review comprehensively summarizes recent advances in the photocatalytic conversion of FUR into a range of valuable products, mainly including hydrogenation and oxidation, as well as coupling reactions. Different reaction pathways and catalytic methods are introduced, with emphasis on the performance, advantages, and disadvantages of different catalyst systems. We also outline current challenges and perspectives in this field, as well as directions to inspire further innovation in solar-driven biomass conversion toward a more sustainable chemical industry. Full article
(This article belongs to the Special Issue Catalytic Conversion of Small Molecules for Energy and Environmental Sustainability)
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