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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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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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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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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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This work develops a series of bimetallic MIL-68(InFe) MOF nanorods (NM(In1-xFex)) mimicking the nitrogenase for biomimetic photocatalytic N-2 fixation. The partial substitution of In3+ with Fe3+ leads to the electron redistribution from In3+ to Fe3+, generating electron-poor In3+ (In(3+delta)+) sites and electron-rich Fe3+ (Fe(3-delta)+) sites as an electron acceptor-donor combination to promote the N-2 activation by a pi back-donation mechanism. The smaller size of the nanorods further provides more accessible active sites than the bulk counterpart. In cooperation with the H+ released from the H2O, the activated N-2 molecules were reduced by photogenerated electrons to give NH3. The optimal sample NM(In0.90Fe0.10) exhibited the highest NH4+ production rate of 30.8 mu molh(-1)g(-1) without any sacrificial agent, attributed to the presence of abundant In/Fe bimetallic sites for N-2 activation and enhanced charge mobility. This work provides new insights into rational design for artificial N-2 fixation systems by mimicking natural nitrogenase.
Keyword ：
Dual-metal sites Dual-metal sites MOFs MOFs N-2 activation N-2 activation Photocatalysis Photocatalysis
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| GB/T 7714 | Liu, Cheng , Chen, Mengning , Chen, Yueling et al. Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation [J]. | CHEMICAL ENGINEERING JOURNAL , 2024 , 498 . |
| MLA | Liu, Cheng et al. "Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation" . | CHEMICAL ENGINEERING JOURNAL 498 (2024) . |
| APA | Liu, Cheng , Chen, Mengning , Chen, Yueling , Chen, Qi , Wu, Jionghua , Lin, Sen et al. Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation . | CHEMICAL ENGINEERING JOURNAL , 2024 , 498 . |
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Single-atom catalysts (SACs) are emerging as promising candidates for electrochemical nitrogen reduction reaction (NRR). Previous studies have shown that the single-atom centers of SACs can not only serve as active sites, but also act as promoters to affect the catalytic properties. However, the use of single metal atoms as promoters in electrocatalysis has rarely been studied. In this work, the defective Keggin-type phosphomolybdic acid (PMA) is used as a substrate to support the single metal atoms. We aim to tune the electronic structures of the exposed molybdenum active sites on defective PMA by using these supported single atoms as promoters for efficient NRR. Firstly, the stability and N2 adsorption capacity were studied to screen for an effective catalyst capable of activating N2. Most of the SACs were found to have good stability and N2 adsorption capacity. Then, we compared the selectivity and NRR activity of the catalysts and found that catalysts with metal atom promoters have improved NRR selectivity and activity. Finally, electronic structure analysis was carried out to understand the promoting effect of the promoter on N2 activation and the activity of the NRR process. This work provides a new strategy for designing efficient catalysts for electrocatalytic reactions by introducing promoters. A new strategy is proposed for designing efficient catalysts for electrocatalytic nitrogen reduction by introducing single atom promoters.
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| GB/T 7714 | Lin, Linghui , Ma, Ruijie , Jiang, Rong et al. Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2024 , 26 (10) : 8494-8503 . |
| MLA | Lin, Linghui et al. "Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 26 . 10 (2024) : 8494-8503 . |
| APA | Lin, Linghui , Ma, Ruijie , Jiang, Rong , Lin, Sen . Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2024 , 26 (10) , 8494-8503 . |
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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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Electrolyte plays crucial roles in electrochemical CO2 reduction reaction (e-CO2RR), yet how it affects the e-CO2RR performance still being unclarified. In this work, it is reported that Sn-Zn hybrid oxide enables excellent CO2-to-HCOO- conversion in KHCO3 with a HCOO- Faraday efficiency approximate to 89%, a yield rate approximate to 0.58 mmol cm(-2) h(-1) and a stability up to approximate to 60 h at -0.93 V, which are higher than those in NaHCO3 and K2SO4. Systematical characterizations unveil that the surface reconstruction on Sn-Zn greatly depends on the electrolyte using: the Sn-SnO2/ZnO, the ZnO encapsulated Sn-SnO2/ZnO and the Sn-SnO2/Zn-ZnO are reconstructed on the surface by KHCO3, NaHCO3 and K2SO4, respectively. The improved CO2-to-HCOO- performance in KHCO3 is highly attributed to the reconstructed Sn-SnO2/ZnO, which can enhance the charge transportation, promote the CO2 adsorption and optimize the adsorption configuration, accumulate the protons by enhancing water adsorption/cleavage and limit the hydrogen evolution. The findings may provide insightful understanding on the relationship between electrolyte and surface reconstruction in e-CO2RR and guide the design of novel electrocatalyst for effective CO2 reduction.
Keyword ：
CO2 reduction CO2 reduction electrolyte electrolyte formate formate Sn-Zn oxide Sn-Zn oxide surface reconstruction surface reconstruction
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| GB/T 7714 | Feng, Jinxian , Liu, Chunfa , Qiao, Lulu et al. Electrolyte-Assisted Structure Reconstruction Optimization of Sn-Zn Hybrid Oxide Boosts the Electrochemical CO2-to-HCOO- Conversion [J]. | ADVANCED SCIENCE , 2024 , 11 (39) . |
| MLA | Feng, Jinxian et al. "Electrolyte-Assisted Structure Reconstruction Optimization of Sn-Zn Hybrid Oxide Boosts the Electrochemical CO2-to-HCOO- Conversion" . | ADVANCED SCIENCE 11 . 39 (2024) . |
| APA | Feng, Jinxian , Liu, Chunfa , Qiao, Lulu , An, Keyu , Lin, Sen , Ip, Weng Fai et al. Electrolyte-Assisted Structure Reconstruction Optimization of Sn-Zn Hybrid Oxide Boosts the Electrochemical CO2-to-HCOO- Conversion . | ADVANCED SCIENCE , 2024 , 11 (39) . |
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Hydrogen peroxide (H2O2) is an important chemical with a diverse range of industrial applications in chemical synthesis and medical disinfection. The traditional anthraquinone oxidation process, with high energy consumption and complexity, is being replaced by cost-effective and environmentally friendly alternatives. In order to explore suitable catalysts for the electrocatalytic synthesis of H2O2, the stability of B,N-doped graphene loaded with various p-block metal (PM) single atoms (i.e., PM-NxBy: x and y represent the number of atoms of N and B, respectively) and the effects of different numbers and positions of B dopants in the second coordination shell on the catalytic performance were studied by density functional theory (DFT) calculations. The results show that Ga-N4B6 and Sb-N4B6 exhibit enhanced stability and 2e(-) oxygen reduction reaction (ORR) activity and selectivity. Their thermodynamic overpotential eta values are 0.01 V, 0.03 V for Ga-N4B6's two configurations and 0.02 V, 0 V for Sb-N4B6's two configurations. Electronic structure calculations indicate that the PM single atom adsorbs OOH* intermediates and transfers electrons into them, resulting in the activation of the O-O bond, which facilitates the subsequent hydrogenation reaction. In summary, Sb-N4B6 and Ga-N4B6 exhibit extraordinary 2e(-) ORR performance, and their predicted activities are comparable to those of known outstanding catalysts (such as PtHg4 alloy). We propose effective strategies on how to enhance the 2e(-) ORR activities of carbon materials, elucidate the origin of the activity of potential catalysts, and provide insights for the design and development of electrocatalysts that can be used for H2O2 production.
Keyword ：
2e(-) ORR 2e(-) ORR electrocatalysis electrocatalysis p-block metal single atom p-block metal single atom
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| GB/T 7714 | Wu, Yidi , Zhang, Yuxiang , Lin, Sen . Effect of the Second-Shell Coordination Environment on the Performance of P-Block Metal Single-Atom Catalysts for the Electrosynthesis of Hydrogen Peroxide [J]. | CATALYSTS , 2024 , 14 (7) . |
| MLA | Wu, Yidi et al. "Effect of the Second-Shell Coordination Environment on the Performance of P-Block Metal Single-Atom Catalysts for the Electrosynthesis of Hydrogen Peroxide" . | CATALYSTS 14 . 7 (2024) . |
| APA | Wu, Yidi , Zhang, Yuxiang , Lin, Sen . Effect of the Second-Shell Coordination Environment on the Performance of P-Block Metal Single-Atom Catalysts for the Electrosynthesis of Hydrogen Peroxide . | CATALYSTS , 2024 , 14 (7) . |
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Graphitic carbon nitride (g-C3N4), recognized for its considerable potential as a heterogeneous photocatalyst in water splitting, has attracted extensive research interest. By using density functional theory (DFT) calculations, the regulatory role of p-block metal (PM) single atoms on the photocatalytic activity of g-C3N4 in overall water splitting was systematically explored. The incorporation of PM atoms (Ge, Sn and Pb) led to a reduction in the overpotentials required for both the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER). Combined with the electronic structures analysis via hybrid functional, it was found that the introduction of Ge, Sn or Pb optimizes the positions of the valence band maximum (VBM) and the conduction band minimum (CBM), providing a robust driving force for HER and ensuring substantial driving force for OER. Meanwhile, the presence of these three PMs induces the spatial separation of VBM and CBM, inhibiting the recombination of carriers. These findings have significant implications for the design and preparation of efficient photocatalysts.
Keyword ：
DFT DFT graphitic carbon nitride graphitic carbon nitride p-block metal p-block metal semiconductor photocatalysis semiconductor photocatalysis water splitting water splitting
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| GB/T 7714 | Chen, Mengning , Wu, Yidi , Wan, Qiang et al. Theoretical Study of p-Block Metal Single-Atom-Loaded Carbon Nitride Catalyst for Photocatalytic Water Splitting [J]. | MOLECULES , 2024 , 29 (9) . |
| MLA | Chen, Mengning et al. "Theoretical Study of p-Block Metal Single-Atom-Loaded Carbon Nitride Catalyst for Photocatalytic Water Splitting" . | MOLECULES 29 . 9 (2024) . |
| APA | Chen, Mengning , Wu, Yidi , Wan, Qiang , Lin, Sen . Theoretical Study of p-Block Metal Single-Atom-Loaded Carbon Nitride Catalyst for Photocatalytic Water Splitting . | MOLECULES , 2024 , 29 (9) . |
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