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学者姓名：林森
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Abstract ：
Single-atom catalyst (SAC) attracts extensive interest in heterogeneous catalysis. Although single metal atoms (M1) can serve as the dominant active site, growing evidences reveal that the directly coordinated heteroatoms usually determine the geometric and electronic structure of single-atom center. However, the impact of the peripheral environment, not bonded to M1, is in its infancy while plays a significant role. In this review, we survey the recent progresses of optimizing SAC performance through modulation of the peripheral species, either by influencing the main M1 center or serving as additional active site. Firstly, we introduce the basic principles of single-atom catalysis and the role of the peripheral environment in modifying catalytic behaviors. It is proposed that the single-atom site constitutes an active domain with the microenvironment, and the regulation of peripheral species within this active domain can effectively improve the catalytic performance. Subsequently, the design strategies and characterizations of peripheral environment are summarized. The peripheral effects on thermal, electro-, photo-catalysis and the underlying reaction mechanisms are then elucidated. Finally, the challenges and future prospects regarding the involvement of peripheral species in SAC are put forward. This review underscores the significance of the peripheral environment in SAC, which can provide important implications for the enhancement of catalysis through peripheral dopant engineering.
Keyword ：
Active domain Active domain Catalytic performance Catalytic performance Peripheral environment Peripheral environment Reaction mechanism Reaction mechanism Single-atom catalyst Single-atom catalyst
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| GB/T 7714 | Chai, Yicong , Wei, Fenfei , Cao, Liru et al. Peripheral effect promotes single-atom catalysis [J]. | COORDINATION CHEMISTRY REVIEWS , 2025 , 536 . |
| MLA | Chai, Yicong et al. "Peripheral effect promotes single-atom catalysis" . | COORDINATION CHEMISTRY REVIEWS 536 (2025) . |
| APA | Chai, Yicong , Wei, Fenfei , Cao, Liru , Wang, Xiaodong , Lin, Sen , Lin, Jian et al. Peripheral effect promotes single-atom catalysis . | COORDINATION CHEMISTRY REVIEWS , 2025 , 536 . |
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The catalytic conversion of methane (CH4) has garnered significant interest due to its potential to mitigate the greenhouse effect and produce high-value chemicals. In this work, we employ density functional theory (DFT) calculations to investigate the performance of TM-doped Ag(111) dilute alloys in CH4 activation. The results demonstrate that Rh- and Pt-doped Ag(111) single-atom alloys (SAAs) exhibit high activity for direct CH4 activation, while Cr-, Mn-, and Cu-doped SAAs display activity in oxygen (O2) dissociation rather than CH4 activation. However, the pre-adsorption of an oxygen atom (O*) is found to inhibit CH4 activation on Rh- and Pt- doped Ag(111) surfaces, while promoting it on Au-, Cu-, Pd-, Mn-, and Cr-doped Ag(111) surfaces. Electronic structure analysis reveals the existence of a distinct two-site, five-center transition state (TS) in the O*-assisted C-H activation pathway, where dipole-dipole interactions play a crucial role in stabilizing the TS. Furthermore, it is found that the closer the 2p-band center of O* is to the Fermi level, the stronger the Lewis basicity of O*, which in turn facilitates the C-H bond activation of CH4. This work provides insights into the efficient CH4 activation through the design of dilute alloys with tunable O* adsorption characteristics, paving the way for the development of efficient catalysts for CH4 conversion.
Keyword ：
Adsorption Adsorption CH4 activation CH4 activation Density functional theory Density functional theory Dilute alloys Dilute alloys Reaction mechanism Reaction mechanism
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| GB/T 7714 | Zhou, Shuyun , Lin, Xinying , Li, Juan et al. Promotion or inhibition? The effects of adsorbed oxygen species on methane activation over dilute alloys [J]. | APPLIED SURFACE SCIENCE , 2025 , 688 . |
| MLA | Zhou, Shuyun et al. "Promotion or inhibition? The effects of adsorbed oxygen species on methane activation over dilute alloys" . | APPLIED SURFACE SCIENCE 688 (2025) . |
| APA | Zhou, Shuyun , Lin, Xinying , Li, Juan , Jiang, Rong , Lin, Sen . Promotion or inhibition? The effects of adsorbed oxygen species on methane activation over dilute alloys . | APPLIED SURFACE SCIENCE , 2025 , 688 . |
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Recent advances in single-atom alloy (SAA) catalysts provide a unique platform for understanding spillover, due to the well-defined nature of the active site for dissociative chemisorption. In particular, the use of spilled adsorbates following molecular dissociation on the host metal surface facilitates the generation of high-value chemicals in subsequent catalytic reactions. Nevertheless, the factors that control the spillover process remain to be fully elucidated. This perspective discusses recent theoretical advances in the spillover dynamics on SAAs, with a particular focus on the dissociation and spillover processes of H-2 and CH4. It provides valuable insights into how various factors, such as energy transfer, nuclear quantum effects, gas-adsorbate interactions, and adsorbate size, impact the diffusion behavior of hydrogen and methyl species on SAA surfaces. The article concludes with a discussion of future prospects. This perspective underscores the significance of spillover dynamics in heterogeneous catalysis, with important implications for improving catalytic performance.
Keyword ：
dynamics dynamics heterogeneous catalysis heterogeneous catalysis machine learning machine learning potential energy surface potential energy surface spillover spillover
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| GB/T 7714 | Lin, Sutao , Xiong, Rui , Chen, Jun et al. Spillover Dynamics in Heterogeneous Catalysis on Singe-Atom Alloys: A Theoretical Perspective [J]. | WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE , 2025 , 15 (2) . |
| MLA | Lin, Sutao et al. "Spillover Dynamics in Heterogeneous Catalysis on Singe-Atom Alloys: A Theoretical Perspective" . | WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 15 . 2 (2025) . |
| APA | Lin, Sutao , Xiong, Rui , Chen, Jun , Lin, Sen . Spillover Dynamics in Heterogeneous Catalysis on Singe-Atom Alloys: A Theoretical Perspective . | WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE , 2025 , 15 (2) . |
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Single-atom catalysts (SACs) have emerged as a focal point of research in the field of heterogeneous catalysis. This paper reviews the progress in the studies of single atoms as promoters in various catalytic reactions, elucidating their distinctive role in comparison to the dominant active sites. We provide a discussion on the application of single-atom promoters (SAP) within host-guest systems in various catalysts, including metal oxide supported catalysts, molybdenum carbide-based catalysts, bimetallic catalysts, and others. The behavior of SAP is diverse. They often promote the formation of oxygen vacancies for oxide support, leading to local site reconstruction that creates specific reaction route. Moreover, they can also precisely modify the electronic structure of hetero-metal atomic or nanoparticle sites, then regulating the adsorption of reactants or intermediates and catalytic performance. Finally, the potential for the development of SAP is outlined, proposing novel approach for the design of SACs with enhanced activity and stability.
Keyword ：
catalytic performance catalytic performance heterogeneous catalysis heterogeneous catalysis Single-atom catalysts Single-atom catalysts single-atom promoters single-atom promoters
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| GB/T 7714 | Li, Juan , Cao, Liru , Lin, Jian et al. Single-Atom Metal Species as A Promoter to Enhance Heterogeneous Catalysis [J]. | CHEMISTRY-A EUROPEAN JOURNAL , 2025 , 31 (17) . |
| MLA | Li, Juan et al. "Single-Atom Metal Species as A Promoter to Enhance Heterogeneous Catalysis" . | CHEMISTRY-A EUROPEAN JOURNAL 31 . 17 (2025) . |
| APA | Li, Juan , Cao, Liru , Lin, Jian , Lin, Sen . Single-Atom Metal Species as A Promoter to Enhance Heterogeneous Catalysis . | CHEMISTRY-A EUROPEAN JOURNAL , 2025 , 31 (17) . |
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Developing active, stable, and cost-efficient electrocatalysts to replace platinum for the alkaline hydrogen evolution reaction (HER) is highly desirable yet represents a great challenge. Here, it is reported on a facile one-pot synthesis of RuxNi layered double hydroxides (RuxNi-LDHs) that exhibit remarkable HER activity and stability after an in-situ activation treatment, surpassing most state-of-the-art Ru-based catalysts as well as commercial Ru/C and Pt/C catalysts. The structural and chemical changes triggered by in-situ activation are systematically investigated, and the results clearly show that the pristine, less-active RuxNi-LDHs are transformed into a highly active catalyst characterized by raft-like, defect-rich Ru degrees particles decorated on the surface of RuxNi-LDHs. Density functional theory (DFT) calculations reveal that the defective Ru sites can effectively optimize the reaction pathway and lower the free energies of the elemental steps involved, leading to enhanced intrinsic activity. This work highlights the importance of the currently understudied strategy of defect engineering in boosting the HER activity of Ru-based catalysts and offers an effective approach involving in-situ electrochemical activation for the development of high-performance alkaline HER catalysts.
Keyword ：
alkaline HER alkaline HER defect engineering defect engineering defective Ru-degrees NPs defective Ru-degrees NPs first-principles calculations first-principles calculations RuxNi-LDHs RuxNi-LDHs
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| GB/T 7714 | Shi, Ningning , Ma, Ruijie , Lin, Linghui et al. In-Situ Derived Defective Ru Particles Anchored on Ru-Ni Layered Double Hydroxides for Enhanced Alkaline Hydrogen Evolution [J]. | SMALL , 2024 , 20 (27) . |
| MLA | Shi, Ningning et al. "In-Situ Derived Defective Ru Particles Anchored on Ru-Ni Layered Double Hydroxides for Enhanced Alkaline Hydrogen Evolution" . | SMALL 20 . 27 (2024) . |
| APA | Shi, Ningning , Ma, Ruijie , Lin, Linghui , Xie, Wangjing , Liu, Panpan , Li, Peng et al. In-Situ Derived Defective Ru Particles Anchored on Ru-Ni Layered Double Hydroxides for Enhanced Alkaline Hydrogen Evolution . | SMALL , 2024 , 20 (27) . |
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Although Zn-based catalysts are widely used for propane dehydrogenation (PDH), the positively charged Zn is susceptible to reduction to metallic state under harsh conditions, which ultimately leads to its vaporization and thus irreversible deactivation. Moreover, the understanding of the structure -performance relationship of Znbased catalysts in PDH remains limited. In this work, the effect of peripheral P doping on PDH over atomically dispersed Zn catalysts with different N/C coordination numbers (Zn1-NnC4-n-P, n = 2-4) is investigated by density functional theory (DFT) calculations. The results show that the peripherally P-doped Zn1-N2C2 catalyst exhibits improved performance and stability compared to the undoped Zn1-N2C2. It is revealed that there is a linear relationship between the energy barrier of the first dehydrogenation step of C3H8 and the H affinity of the active site. Furthermore, the peripheral P doping contributes to the stabilization of the tetra-coordination structure of Zn during catalysis, which in turn lowers the energy barrier for the second dehydrogenation step of C3H8. The experimental results are in good agreement with theoretical predictions. This work provides useful insights for the rational design of efficient SACs for PDH via doping strategy.
Keyword ：
DFT calculation DFT calculation P doping P doping Propane dehydrogenation Propane dehydrogenation Selectivity Selectivity Stability Stability
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| GB/T 7714 | Chen, Shunhua , Chai, Yicong , Chen, Yang et al. Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction [J]. | CHEMICAL ENGINEERING SCIENCE , 2024 , 291 . |
| MLA | Chen, Shunhua et al. "Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction" . | CHEMICAL ENGINEERING SCIENCE 291 (2024) . |
| APA | Chen, Shunhua , Chai, Yicong , Chen, Yang , Wei, Fenfei , Pan, Xiaoli , Lin, Jian et al. Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction . | CHEMICAL ENGINEERING SCIENCE , 2024 , 291 . |
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Identification of active sites in catalytic materials is important and helps establish approaches to the precise design of catalysts for achieving high reactivity. Generally, active sites of conventional heterogeneous catalysts can be single atom, nanoparticle or a metal/oxide interface. Herein, we report that metal/oxide reverse interfaces can also be active sites which are created from the coordinated migration of metal and oxide atoms. As an example, a Pd1/CeO2 single-atom catalyst prepared via atom trapping, which is otherwise inactive at 30 degrees C, is able to completely oxidize formaldehyde after steam treatment. The enhanced reactivity is due to the formation of a Ce2O3-Pd nanoparticle domain interface, which is generated by the migration of both Ce and Pd atoms on the atom-trapped Pd1/CeO2 catalyst during steam treatment. We show that the generation of metal oxide-metal interfaces can be achieved in other heterogeneous catalysts due to the coordinated mobility of metal and oxide atoms, demonstrating the formation of a new active interface when using metal single-atom material as catalyst precursor. Steam treatment transforms inactive Pd1/CeO2 catalyst into a highly reactive one by forming a Ce2O3-Pd nanoparticle interface. This domain interface is created by the coordinated migration of Ce and Pd atoms on the atom trapped Pd1/CeO2.
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| GB/T 7714 | Zhang, Lina , Wan, Shaolong , Du, Congcong et al. Generating active metal/oxide reverse interfaces through coordinated migration of single atoms [J]. | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
| MLA | Zhang, Lina et al. "Generating active metal/oxide reverse interfaces through coordinated migration of single atoms" . | NATURE COMMUNICATIONS 15 . 1 (2024) . |
| APA | Zhang, Lina , Wan, Shaolong , Du, Congcong , Wan, Qiang , Pham, Hien , Zhao, Jiafei et al. Generating active metal/oxide reverse interfaces through coordinated migration of single atoms . | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
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Metal oxides are commonly used in methane activation and conversion, but usually suffer from over-oxidation. The introduction of single atoms is an attractive way to overcome this challenge, but the actual role of doped single atoms remains controversial. Here, we adopted single atoms (D-guest, D = Ti, V, Cr, Mn, Nb, Mo, Ru, Rh, Ta, Re, Os, Ir, Pt, Si, Ge, and Sn)-doped rutile metal oxides (MO2, M = Ru, Rh, Ir, Pt, Mo) as model catalysts and investigate methane activation at various surface sites and elucidate the actual active sites in such doped surfaces by using the density functional theory calculations and data-driven approach. Overall, we obtain derived multidimensional descriptors from a large space of feature-combined descriptors by using the machine learning approach, which allows uniform prediction of the energy barrier of CH4 activation on both D-guest and M-host, independent of the transition state calculation. The regulation of selective oxidation by guest sites on MO2 was confirmed. This work sheds light on the complicated role of dopants in catalysis, and the developed descriptors help determine the activation energy to provide potential selective oxidation sites of rutile oxide-based catalysts.
Keyword ：
descriptors descriptors machine learning machine learning methane activation methane activation
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| GB/T 7714 | Wei, Fenfei , Ge, Bingqing , Dong, Peipei et al. Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach [J]. | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) : 1231-1242 . |
| MLA | Wei, Fenfei et al. "Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach" . | SCIENCE CHINA-MATERIALS 67 . 4 (2024) : 1231-1242 . |
| APA | Wei, Fenfei , Ge, Bingqing , Dong, Peipei , Wan, Qiang , Hu, Xixi , Lin, Sen . Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach . | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) , 1231-1242 . |
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As COVID-19 coexists with humans, the need for home oxygen (O2) generators has grown, especially for those with heart and lung conditions. This study presents a prototype of an electrolyte-free proton-exchange membrane electrochemical oxygen generator (EOG) that uses pure water for safe, high-performance operation. The development of a novel oxygen evolution reaction catalyst, PtxIryRu1-x-yO2, and an efficient membrane electrode assembly has improved the EOG's performance, achieving a 1 L min−1 oxygen production rate and over 600 h of stability. Furthermore, the EOG demonstrates several distinct advantages for medical applications, including (1) directly producing sterile and medical-grade O2 (purity >99.5%), (2) supporting nearly instantaneous O2 supply for emergency (startup time <1 s), (3) supporting portable application due to its light weight (<2 kg) and compact size (1 dm3), and (4) ensuring a quiet operating condition for patients (<45 dB). The EOG, boasting unique application advantages, significantly outperforms commercial pressure swing adsorption devices, thereby showcasing its considerable potential for future applications. © 2024 The Authors
Keyword ：
DTI-3: Develop DTI-3: Develop electrochemical oxygen production electrochemical oxygen production EOG EOG household application household application OER OER oxygen generators oxygen generators
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| GB/T 7714 | Zhao, X. , Zhao, J. , Li, D. et al. Electrolyte-free electrochemical oxygen generator for providing sterile and medical-grade oxygen in household applications [J]. | Device , 2024 , 2 (9) . |
| MLA | Zhao, X. et al. "Electrolyte-free electrochemical oxygen generator for providing sterile and medical-grade oxygen in household applications" . | Device 2 . 9 (2024) . |
| APA | Zhao, X. , Zhao, J. , Li, D. , Zhou, F. , Li, P. , Tan, Y. et al. Electrolyte-free electrochemical oxygen generator for providing sterile and medical-grade oxygen in household applications . | Device , 2024 , 2 (9) . |
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Olefins are important building blocks that have been extensively used to produce diverse consumer products in petrochemical industry. Owing to the requirement of low-carbon-footprint processes and the increasing use of light alkanes sourced from shale gas, an environmentally friendly and economic route alternative to the state-of-the-art steam cracking of crude oil has been investigated for olefin production. The oxidative dehydrogenation (ODH) of alkanes to olefins has attracted wide attention due to the absence of thermodynamic limitations and coke formation. However, excessive oxidation of olefin is prone to occur in this process. Developing a suitable ODH catalyst with high performance, particularly with enhanced selectivity, is more and more urgent but still remains a challenge. In this Review, we talk about the representative currently developed isolation strategies to optimize the selectivity of olefins via the ODH process, particularly for the conversion of ethane to ethylene, which include the dispersion regulation of metal oxide, the isolation of metal and nonmetal sites, the construction of dual functional sites to isolate dehydrogenation and oxidation steps, and the adoption of selective oxygen species with the promotion of soft oxidants as reactants. Furthermore, the mechanistic aspects about the activation of ethane and the participation of oxygen species for tailoring the selectivity are then classified and discussed in detail. Finally, the perspectives and the emerging technologies for the ODH process are listed and evaluated.
Keyword ：
active site active site olefins olefins oxidative dehydrogenation oxidative dehydrogenation oxygen species oxygen species selectivity selectivity
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| GB/T 7714 | Chai, Yicong , Zhou, Yanliang , Lin, Sen et al. Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy [J]. | ACS CATALYSIS , 2024 , 14 (4) : 2502-2521 . |
| MLA | Chai, Yicong et al. "Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy" . | ACS CATALYSIS 14 . 4 (2024) : 2502-2521 . |
| APA | Chai, Yicong , Zhou, Yanliang , Lin, Sen , Wang, Xiaodong , Lin, Jian . Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy . | ACS CATALYSIS , 2024 , 14 (4) , 2502-2521 . |
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