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学者姓名：林森
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Abstract ：
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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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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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 η 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. © 2024 by the authors.
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, Y. , Zhang, Y. , Lin, S. . 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, Y. 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, Y. , Zhang, Y. , Lin, S. . 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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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 ≈89%, a yield rate ≈0.58 mmol cm−2 h−1 and a stability up 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. © 2024 The Author(s). Advanced Science published by Wiley-VCH GmbH.
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, J. , Liu, C. , Qiao, L. 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, J. 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, J. , Liu, C. , Qiao, L. , An, K. , Lin, S. , Ip, W.F. 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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This work develops a series of bimetallic MIL-68(InFe) MOF nanorods (NM(In1-xFex)) mimicking the nitrogenase for biomimetic photocatalytic N2 fixation. The partial substitution of In3+ with Fe3+ leads to the electron redistribution from In3+ to Fe3+, generating electron-poor In3+ (In(3+δ)+) sites and electron-rich Fe3+ (Fe(3–δ)+) sites as an electron acceptor–donor combination to promote the N2 activation by a π 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 N2 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 µmol·h−1·g−1 without any sacrificial agent, attributed to the presence of abundant In/Fe bimetallic sites for N2 activation and enhanced charge mobility. This work provides new insights into rational design for artificial N2 fixation systems by mimicking natural nitrogenase. © 2024 Elsevier B.V.
Keyword ：
Dual-metal sites Dual-metal sites MOFs MOFs N2 activation N2 activation Photocatalysis Photocatalysis
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| GB/T 7714 | Liu, C. , Chen, M. , Chen, Y. et al. Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation [J]. | Chemical Engineering Journal , 2024 , 498 . |
| MLA | Liu, C. et al. "Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation" . | Chemical Engineering Journal 498 (2024) . |
| APA | Liu, C. , Chen, M. , Chen, Y. , Chen, Q. , Wu, J. , Lin, S. et al. Bimetallic MIL-68(InFe) MOF nanorods for biomimetic photocatalytic N2 fixation . | Chemical Engineering Journal , 2024 , 498 . |
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Spillover of adsorbed species from one active site to another is a key step in heterogeneous catalysis. However, the factors controlling this step, particularly the spillover of polyatomic species, have rarely been studied. Herein, we investigate the spillover dynamics of H* and CH3* species on a single-atom alloy surface (Rh/Cu(111)) upon the dissociative chemisorption of methane (CH4), using molecular dynamics that considers both surface phonons and electron-hole pairs. These dynamical calculations are made possible by a high-dimensional potential energy surface machine learned from density functional theory data. Our results provide compelling evidence that the H* and CH3* can spill over on the metal surface at experimental temperatures and reveal novel dynamical features involving an internal motion during diffusion for CH3*. Increasing surface temperature has a minor effect on promoting spillover, as geminate recombinative desorption becomes more prevalent. However, the poisoning of the active site can be mitigated by the frequent gaseous molecular collisions that occur under ambient pressure in real-world catalysis, which transfer energy to the trapped adsorbates. Interestingly, the bulky CH3* exhibits a significant spillover advantage over the light H* due to its larger size, which facilitates energy acquisition. These insights help to advance our understanding of spillover in heterogeneous catalysis. © 2024 Wiley-VCH GmbH.
Keyword ：
Gaseous molecular collisions Gaseous molecular collisions machine learning machine learning molecular dynamics molecular dynamics potential energy surface potential energy surface spillover spillover
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| GB/T 7714 | Gu, K. , Guo, H. , Lin, S. . Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy [J]. | Angewandte Chemie - International Edition , 2024 , 63 (39) . |
| MLA | Gu, K. et al. "Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy" . | Angewandte Chemie - International Edition 63 . 39 (2024) . |
| APA | Gu, K. , Guo, H. , Lin, S. . Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy . | Angewandte Chemie - International Edition , 2024 , 63 (39) . |
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Abstract ：
Spillover of adsorbed species from one active site to another is a key step in heterogeneous catalysis. However, the factors controlling this step, particularly the spillover of polyatomic species, have rarely been studied. Herein, we investigate the spillover dynamics of H* and CH3* species on a single-atom alloy surface (Rh/Cu(111)) upon the dissociative chemisorption of methane (CH4), using molecular dynamics that considers both surface phonons and electron-hole pairs. These dynamical calculations are made possible by a high-dimensional potential energy surface machine learned from density functional theory data. Our results provide compelling evidence that the H* and CH3* can spill over on the metal surface at experimental temperatures and reveal novel dynamical features involving an internal motion during diffusion for CH3*. Increasing surface temperature has a minor effect on promoting spillover, as geminate recombinative desorption becomes more prevalent. However, the poisoning of the active site can be mitigated by the frequent gaseous molecular collisions that occur under ambient pressure in real-world catalysis, which transfer energy to the trapped adsorbates. Interestingly, the bulky CH3* exhibits a significant spillover advantage over the light H* due to its larger size, which facilitates energy acquisition. These insights help to advance our understanding of spillover in heterogeneous catalysis. Under real-world conditions, the frequent collisions of gaseous CH4 molecules on Rh/Cu(111) single-atom alloy are a key to promote adsorbate spillover, especially for bulky polyatomic CH3* species, providing insights into the effective use of spillover in heterogeneous catalysis. image
Keyword ：
Gaseous molecular collisions Gaseous molecular collisions machine learning machine learning molecular dynamics molecular dynamics potential energy surface potential energy surface spillover spillover
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| GB/T 7714 | Gu, Kaixuan , Guo, Hua , Lin, Sen . Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 63 (39) . |
| MLA | Gu, Kaixuan et al. "Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 63 . 39 (2024) . |
| APA | Gu, Kaixuan , Guo, Hua , Lin, Sen . Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu(111) Single-Atom Alloy . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 63 (39) . |
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Dual-atom catalysts (DACs) are promising for applications in electrochemical CO2 reduction due to the enhanced flexibility of the catalytic sites and the synergistic effect between dual atoms. However, precisely controlling the atomic distance and identifying the dual-atom configuration of DACs to optimize the catalytic performance remains a challenge. Here, the Ni and Fe atomic pairs were constructed on nitrogen-doped carbon support in three different configurations: NiFe-isolate, NiFe-N bridge, and NiFe-bonding. It was found that the NiFe-N bridge catalyst with NiN4 and FeN4 sharing two N atoms exhibited superior CO2 reduction activity and promising stability when compared to the NiFe-isolate and NiFe-bonding catalysts. A series of characterizations and density functional theory calculations suggested that the N-bridged NiFe sites with an appropriate distance between Ni and Fe atoms can exert a more pronounced synergy. It not only regulated the suitable adsorption strength for the *COOH intermediate but also promoted the desorption of *CO, thus accelerating the CO2 electroreduction to CO. This work provides an important implication for the enhancement of catalysis by the tailoring of the coordination structure of DACs, with the identification of distance effect between neighboring dual atoms.
Keyword ：
CO2 Reduction CO2 Reduction Dual-Atom Catalysis Dual-Atom Catalysis Electrocatalysis Electrocatalysis Iron Iron Metal-Metal Interaction Metal-Metal Interaction Nickel Nickel
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| GB/T 7714 | Chen, Yang , Zhao, Jia , Pan, Xiaoli et al. Tuning the Inter Metal Interaction between Ni and Fe Atoms in Dual-Atom Catalysts to Boost CO2 Electroreduction [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 63 (44) . |
| MLA | Chen, Yang et al. "Tuning the Inter Metal Interaction between Ni and Fe Atoms in Dual-Atom Catalysts to Boost CO2 Electroreduction" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 63 . 44 (2024) . |
| APA | Chen, Yang , Zhao, Jia , Pan, Xiaoli , Li, Lin , Yu, Zhounan , Wang, Xiaodong et al. Tuning the Inter Metal Interaction between Ni and Fe Atoms in Dual-Atom Catalysts to Boost CO2 Electroreduction . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 63 (44) . |
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For single-atom catalysts (SACs), the dopants situated near the metal site have demonstrated a significant impact on the catalytic properties. However, the effect of dopants situated further away from the metal centers and their working mechanisms remain to be elucidated. Herein, we conduct density functional theory-driven studies on regulating the peripheral nitrogen dopants in graphene-based SACs, with a particular focus on Ir1 SAC, for propane dehydrogenation (PDH). It is found that increasing the distance between the N dopant and the Ir1 site results in a different energy change for the reaction process compared to the dense doping models with only first and second-shell N species. The proposed stochastic doping models demonstrate statistically that increasing the N dopant in farther shells not only enhances the activity of Ir1 but also maintains a high selectivity for propene, which is verified by experimental tests. The modulation of the d-band center of Ir1 by stochastic N dopants effectively modifies the binding strength of reaction intermediates, thereby enabling the optimization of the potential energy surface of PDH. These results deepen the understanding of dopant states around metal sites and provide an important implication for the doping engineering in heterogeneous catalysis.
Keyword ：
iridium iridium peripheral effect peripheral effect propane dehydrogenation propane dehydrogenation reactivity reactivity Single-atom catalysts Single-atom catalysts
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| GB/T 7714 | Wei, Fenfei , Cao, Liru , Ge, Bingqing et al. Regulating Peripheral Nitrogen Dopants in Single-Atom Catalysts to Enhance Propane Dehydrogenation [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (5) . |
| MLA | Wei, Fenfei et al. "Regulating Peripheral Nitrogen Dopants in Single-Atom Catalysts to Enhance Propane Dehydrogenation" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 5 (2024) . |
| APA | Wei, Fenfei , Cao, Liru , Ge, Bingqing , Chen, Yang , Pan, Xiaoli , Chai, Yicong et al. Regulating Peripheral Nitrogen Dopants in Single-Atom Catalysts to Enhance Propane Dehydrogenation . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (5) . |
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