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学者姓名：林森
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Abstract ：
Conventional wisdom suggests that pristine graphene (Gr) is chemically inactive and that doping is an effective strategy to enhance its catalytic activity. Nevertheless, experimental evidence has demonstrated that non-metallic element (e.g., N, P, and S) doping of Gr significantly suppresses overall hydrogenation activity, yet the underlying mechanism remains to be elucidated. The present study investigates H2 activation on P- and S-doped corrugated Gr using density functional theory calculations. The results show that the H2 dissociation barriers on doped corrugated Gr are higher than those on undoped corrugated Gr, thus providing a plausible rationalization of the experimental observations. Importantly, the incorporation of non-metallic elements is found to exert a geometrical and electronic effect on Gr, signified by an increased distance and a decreased difference in the p z band center between dissociation sites, which is deleterious to the stabilization of transition states in H2 activation. This study provides theoretical insights for the design of efficient metal-free catalysts for hydrogenation via non-metallic doping engineering.
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| GB/T 7714 | Lin, Xinying , Wan, Qiang , Lin, Sen . Does Doping Always Increase Activity? Theoretical Insights into Non-metallic Doping Engineering of Corrugated Graphene [J]. | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2025 , 16 (9) : 2410-2416 . |
| MLA | Lin, Xinying 等. "Does Doping Always Increase Activity? Theoretical Insights into Non-metallic Doping Engineering of Corrugated Graphene" . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS 16 . 9 (2025) : 2410-2416 . |
| APA | Lin, Xinying , Wan, Qiang , Lin, Sen . Does Doping Always Increase Activity? Theoretical Insights into Non-metallic Doping Engineering of Corrugated Graphene . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2025 , 16 (9) , 2410-2416 . |
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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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Dual-atom catalysts (DACs) embedded in nitrogen-doped graphene have been widely studied for electrochemical CO2 reduction (CO2R), primarily yielding CO. However, achieving selectivity for C1 hydrocarbons remains challenging. Here, 32 Janus DACs (J-M'M) are designed and investigated for CO2R using density functional theory (DFT) calculations, identifying 13 capable of producing methanol and methane. Notably, J-FeCo and J-CoNi exhibit favorable limiting potentials (-0.38 and -0.45 V vs. RHE) for CH3OH and CH4 production, respectively, based on constant-potential calculations. Compared to normal DACs (N-M'M), Janus DACs demonstrate enhanced initial CO2 hydrogenation and stronger CO adsorption. Oxygen coordination in J-FeCo and J-CoNi induces a downshift/upshift of majority-/minority-spin energy levels of d(z2), d(yz), and d(xz) orbitals toward the Fermi level relative to N-FeCo and N-CoNi, strengthening the bonding state and weakening the antibonding state, thereby improving CO adsorption. Furthermore, an effective descriptor based on atomic features is identified to evaluate *CO binding strength. This work highlights the critical role of partial oxygen coordination in DACs for C1 hydrocarbons production and proposes a robust descriptor to guide the design of related catalysts.
Keyword ：
CO2 electroreduction CO2 electroreduction density functional theory density functional theory descriptor descriptor Janus dual-atom catalysts Janus dual-atom catalysts methane methane methanol methanol
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| GB/T 7714 | Liu, Hongling , Yu, Zhichao , Zhao, Jia et al. Electrochemical CO2 Reduction on Janus Dual-Atom Catalysts: Critical Role of Oxygen Coordination and an Effective Descriptor [J]. | ADVANCED SCIENCE , 2025 . |
| MLA | Liu, Hongling et al. "Electrochemical CO2 Reduction on Janus Dual-Atom Catalysts: Critical Role of Oxygen Coordination and an Effective Descriptor" . | ADVANCED SCIENCE (2025) . |
| APA | Liu, Hongling , Yu, Zhichao , Zhao, Jia , Ip, Weng Fai , Lin, Sen , Pan, Hui . Electrochemical CO2 Reduction on Janus Dual-Atom Catalysts: Critical Role of Oxygen Coordination and an Effective Descriptor . | ADVANCED SCIENCE , 2025 . |
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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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The regulation of single-atom catalyst (SAC) through microenvironment engineering, particularly via peripheral species, has recently garnered significant attention in the fields of materials science and heterogeneous catalysis. Nevertheless, establishing unambiguous structure-property relationships for SAC, especially concerning peripheral effects, remains a significant challenge. Herein, we propose a strategy for the design of N-doped carbon-supported Fe SACs for CO2 reduction reaction (CO2RR). Density functional theory(DFT) calculations reveal that installing five- or six-membered ring in the outer shell modulates the electronic properties of the inner-shell coordination N species, altering their electron transfer capabilities while fine-tuning the d-p coupling between the Fe center and adjacent N atoms. Notably, five-membered rings induce stronger d-p coupling compared to their six-membered counterparts, leading to a higher Fe valence state. This electronic modulation optimizes the adsorption strength of key CO2RR intermediates (COOH* and CO*), enhancing catalytic performance for CO production. Extensive experimental studies corroborate these theoretical findings. The proposed "outside-in" design strategy can be extended to Ni SACs, offering new insights into the exploration of highly efficient single-atom centers through peripheral geometric effects.
Keyword ：
Catalyst design Catalyst design CO2 reduction reaction CO2 reduction reaction Microstructure engineering Microstructure engineering Peripheral effect Peripheral effect Single-atom catalyst Single-atom catalyst
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| GB/T 7714 | Zhao, Jia , Chen, Yang , Liu, Di et al. "Outside-in" Design of Single-Atom Catalysts: Linking Specific Peripheral Geometry to Defined CO2 Reduction Performance [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 . |
| MLA | Zhao, Jia et al. ""Outside-in" Design of Single-Atom Catalysts: Linking Specific Peripheral Geometry to Defined CO2 Reduction Performance" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2025) . |
| APA | Zhao, Jia , Chen, Yang , Liu, Di , Ip, Weng Fai , Lin, Jian , Wang, Xiaodong et al. "Outside-in" Design of Single-Atom Catalysts: Linking Specific Peripheral Geometry to Defined CO2 Reduction Performance . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 . |
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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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Despite extensive studies of hydrogen spillover on single-atom alloy surfaces, a thorough understanding of the structure-activity relationship is still lacking. Here, we investigate H-2 dissociation and diffusion of the dissociated H species on the near-surface alloys embedded with single Pt atoms using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The DFT results indicate that subsurface alloying with early transition metals (X) (Pt1-X/Cu(111)) can generally promote the initial hydrogen spillover but suppress the H-2 dissociation process, showing an intractable trade-off effect. While the DFT-calculated H-2 dissociation barrier on Pt-1-Co/Cu(111) is higher than that on Pt-1-Ni/Cu(111), the AIMD results show that the H-2 dissociation probability on the Pt-1-Co/Cu(111) surface is much higher than that on Pt1-Ni/Cu(111). The trajectory analysis shows that H-2 molecules on Pt-1-Co/Cu(111) can adopt a more convenient conformation for dissociation when approaching the so-called close-range physisorption zone (CPZ) due to the relatively flat topography of the potential energy surface, thus increasing the H-2 dissociation probability compared to the case on Pt-1-Ni/Cu(111). This work provides a clear picture for understanding the structure-activity relationships of H-2 activation and hydrogen spillover over single-atom catalysts. More importantly, it highlights an overlooked but essential role of the dynamic orientation of the reactant in heterogeneous catalysis.
Keyword ：
ab initio molecular dynamics ab initio molecular dynamics density functional theory density functional theory H-2 dissociation H-2 dissociation hydrogen spillover hydrogen spillover single-atom catalysis single-atom catalysis
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| GB/T 7714 | Tan, Zhenghui , Chen, Jun , Lin, Sen . Theoretical Insights into H2 Activation and Hydrogen Spillover on Near-Surface Alloys with Embedded Single Pt Atoms [J]. | ACS CATALYSIS , 2024 , 14 (4) : 2194-2201 . |
| MLA | Tan, Zhenghui et al. "Theoretical Insights into H2 Activation and Hydrogen Spillover on Near-Surface Alloys with Embedded Single Pt Atoms" . | ACS CATALYSIS 14 . 4 (2024) : 2194-2201 . |
| APA | Tan, Zhenghui , Chen, Jun , Lin, Sen . Theoretical Insights into H2 Activation and Hydrogen Spillover on Near-Surface Alloys with Embedded Single Pt Atoms . | ACS CATALYSIS , 2024 , 14 (4) , 2194-2201 . |
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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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Adsorbates on metal surfaces are typically formed from the dissociative chemisorption of molecules occurring at gas-solid interfaces. These adsorbed species exhibit unique diffusion behaviors on metal surfaces, which are influenced by their translational energy. They play crucial roles in various fields, including heterogeneous catalysis and corrosion. This review examines recent theoretical advancements in understanding the diffusion dynamics of adsorbates on metal surfaces, with a specific emphasis on hydrogen and oxygen atoms. The diffusion processes of adsorbates on metal surfaces involve two energy transfer mechanisms: surface phonons and electron-hole pair excitations. This review also surveys new theoretical methods, including the characterization of the electron-hole pair excitation within electronic friction models, the acceleration of quantum chemistry calculations through machine learning, and the treatment of atomic nuclear motion from both quantum mechanical and classical perspectives. Furthermore, this review offers valuable insights into how energy transfer, nuclear quantum effects, supercell sizes, and the topography of potential energy surfaces impact the diffusion behavior of hydrogen and oxygen species on metal surfaces. Lastly, some preliminary research proposals are presented. This review examines recent theoretical advancements in understanding the diffusion dynamics of adsorbates on metal surfaces, with a specific emphasis on hydrogen and oxygen atoms. It offers valuable insights into how energy transfer, nuclear quantum effects, supercell sizes, and the topography of potential energy surfaces impact the diffusion behavior of these two species. image
Keyword ：
Electron-hole pairs excitation Electron-hole pairs excitation 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 , Lin, Sen . Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen [J]. | CHEMPHYSCHEM , 2024 , 25 (12) . |
| MLA | Gu, Kaixuan et al. "Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen" . | CHEMPHYSCHEM 25 . 12 (2024) . |
| APA | Gu, Kaixuan , Lin, Sen . Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen . | CHEMPHYSCHEM , 2024 , 25 (12) . |
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