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学者姓名：林建德
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Abstract ：
Single-atom catalysts (SACs) have become attractive options for the efficient nitrogen reduction reaction (NRR) because of their unique properties in the activation of nitrogen molecules. As a novel two-dimensional material, boron nitride (BN)-doped graphene has attracted much attention due to its electronic structure, which can be regulated with boron nitride coverage. In the current work, we first screened potential SACs for NRR from various single transition metal atoms embedded in BN-doped graphene (BNC) by using density functional theory (DFT) calculations. Excellent catalytic activity for NRR is demonstrated by the V, Mo, Ru, and Os anchored on the B vacancy and generated SACs, with overpotentials of -0.56, -0.52, -0.60, and -0.61 V vs the standard hydrogen electrode (SHE). Taking advantage of BN-doped graphene electronic structures that can be modified, we further investigated the effect of boron nitride coverage on the SACs' NRR performance. The electronic structure of the metal center can be altered by controlling the boron nitride coverage, which can further affect the catalytic performance. The potential determining step (PDS) and also the maximal free energy difference vary by modulating the boron nitride coverage. A larger energy range than the hydrogen evolution reaction (HER) is covered by the maximum energy shift between the PDSs, which can reach 0.29 eV. This indicates that by changing the coverage of the BN of the substrate, it is expected to improve the SACs's catalytic activity and selectivity of NRR. Moreover, it is possible for a pathway to change from one that is adsorption favorable to another one that is thermodynamically favorable of the intermediate NNH. Our results help to clarify the structure-performance correlations and expedite the creation of SACs for ammonia synthesis.
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| GB/T 7714 | Xiao, Yuan-Hui , Ma, Zi-Wei , Wu, Xin-Wei et al. Theoretical Insight into the Transition-Metal-Embedded Boron Nitride-Doped Graphene Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2025 , 129 (4) : 1930-1940 . |
| MLA | Xiao, Yuan-Hui et al. "Theoretical Insight into the Transition-Metal-Embedded Boron Nitride-Doped Graphene Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction" . | JOURNAL OF PHYSICAL CHEMISTRY C 129 . 4 (2025) : 1930-1940 . |
| APA | Xiao, Yuan-Hui , Ma, Zi-Wei , Wu, Xin-Wei , Chen, Lai-Ke , Sajid, Zubia , Devasenathipathy, Rajkumar et al. Theoretical Insight into the Transition-Metal-Embedded Boron Nitride-Doped Graphene Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction . | JOURNAL OF PHYSICAL CHEMISTRY C , 2025 , 129 (4) , 1930-1940 . |
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This study demonstrates the synthesis and application of nitrogen-doped tannin carbon dots (TCDs) derived from condensed tannin of grapestone through a single-step hydrothermal method. The TCDs were employed to enhance the electrical conductivity, active site availability, structural stability, and charge storage mechanisms of NiCo-LDH composite electrodes. Density Functional Theory (DFT) calculations reveal that the incorporation of TCDs increases the density of states (DOS) near the Fermi level, thereby improving charge transport properties and contributing to the enhanced cycling stability. In a three-electrode system, the NiCo-LDH@TCDs3.0 electrode exhibits an exceptional specific capacitance of 1804.2F g-1 at 1 A g-1, with a capacitance retention of 77.4 % at a high current densities of 10 A g-1. As button cell of asymmetric supercapacitor (ASC) assembled with tanninbased activated carbon (TAC600-4) as the negative electrode and NiCo-LDH@TCDs3.0 as the positive electrode, the device demonstrates a maximum energy density of 87 Wh kg-1 at a power density of 800 W kg-1, and maintains a high energy density of 61.6 Wh kg-1 even at an ultra-high power density of 8000 W kg-1, significantly surpassing devices composed solely of NiCo-LDH. Durability assessments further revealed 78.6 % capacitance retention and 100.9 of coulombic efficiency after 10,000 cycles, underscoring its applicability in high-performance energy storage. This study not only advances the synthesis of carbon dots from sustainable tannin sources but also provides valuable insights into optimizing the specific capacitance, rate capability, and cycling durability of LDH-based supercapacitors.
Keyword ：
Carbon dots Carbon dots Electrochemical performance Electrochemical performance Layered double hydroxides Layered double hydroxides Supercapacitor Supercapacitor Tannin Tannin
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| GB/T 7714 | Wang, Shirui , Deng, Jianping , Li, Menghan et al. Nitrogen-Doped tannin carbon dots anchored NiCo-LDH composites for high-performance asymmetric supercapacitors [J]. | CHEMICAL ENGINEERING JOURNAL , 2025 , 511 . |
| MLA | Wang, Shirui et al. "Nitrogen-Doped tannin carbon dots anchored NiCo-LDH composites for high-performance asymmetric supercapacitors" . | CHEMICAL ENGINEERING JOURNAL 511 (2025) . |
| APA | Wang, Shirui , Deng, Jianping , Li, Menghan , Lin, Jiande , Luo, Lu , Yuan, Zhanhui et al. Nitrogen-Doped tannin carbon dots anchored NiCo-LDH composites for high-performance asymmetric supercapacitors . | CHEMICAL ENGINEERING JOURNAL , 2025 , 511 . |
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Minimizing the defect density and optimizing surface/interface contacts are crucial for the advancement of high- efficient perovskite solar cells (PSCs). Molecular engineering has been demonstrated to be one of feasible strategies to passivate the defects from bulk, surface, and interface. However, the in-situ passivation the defects from both of the interfaces is hardly reported. Herein, two proof-of-concept molecules, ATR and TTR, were designed and synthesized by constructing asymmetric D-it-A architectures featuring electron-donating 2,7-dimethoxy-9,9dimethyl-acridine or bis(4-methoxyphenyl)amine moiety, an electron-deficient unit of 2-(4-oxo-2-thioxothiazolidin-3-yl) acetic acide and thiophene it-bridge. Both dyes manifested the ability of in-situ passivation the defects from the interfaces. Endowed with distinct passivation features, TTR and ATR exhibited high-quality perovskite films, large grain sizes, and aligned energy levels. The employment of these D-it-A dyes as additives successfully achieved a champion power conversion efficiency (PCE) of 24.69% for TTR and 24.16% for ATR, respectively, which represent the state-of-the-art device performance for thioxothiazolidin-based dyes. Furthermore, the PSC with TTR also showed an exceptional stability. This study offers an effectively molecular design for the passivation strategy to attain high-performance perovskite photovoltaics.
Keyword ：
Both interfaces and grain boundaries Both interfaces and grain boundaries D -it-A dyes D -it-A dyes In-situ passivation In-situ passivation N -I-P perovskite solar cells N -I-P perovskite solar cells Regulatory electron-donating units Regulatory electron-donating units
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| GB/T 7714 | Wang, Rongxin , Lin, Jiande , Lin, Zhichao et al. In-situ passivation the defects both interfaces for n-i-p perovskite solar cells on regulatory electron-donating units of D-it-A dyes [J]. | CHEMICAL ENGINEERING JOURNAL , 2025 , 508 . |
| MLA | Wang, Rongxin et al. "In-situ passivation the defects both interfaces for n-i-p perovskite solar cells on regulatory electron-donating units of D-it-A dyes" . | CHEMICAL ENGINEERING JOURNAL 508 (2025) . |
| APA | Wang, Rongxin , Lin, Jiande , Lin, Zhichao , Zhang, Xingye , Wu, Yibing , Xiao, Yuanhui et al. In-situ passivation the defects both interfaces for n-i-p perovskite solar cells on regulatory electron-donating units of D-it-A dyes . | CHEMICAL ENGINEERING JOURNAL , 2025 , 508 . |
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Selection of the suitable lignocellulosic biomass precursor is critical for obtaining high-performance hard carbon materials (HCs) for sodium ion battery (SIBs); herein, we utilized representative lignocellulosic biomass including hardwood (eucalyptus), softwood (scots pine), bamboo (moso bamboo) and straw (juncao) to evaluate the influence of biomass origin on the structure of the HCs and performance of SIBs. The results showed that bamboo derived carbon (BC) with relatively high disordered region, pseudo-graphite region and carbonyl content exhibits the superior performance with reversible capacity up to 344.3 mAh g- 1 at 20 mA g- 1, cycle stability of 82.6 % after 100 cycles at 1 A g- 1. By contrast, softwood HC and hardwood HC show moderate reversible capacity about 300 mAh g- 1 at 20 mA g- 1; whereas, the straw HC with comparable slop capacity is pulled down due to the obviously low plateau capacity. This work provides feasibility of the potential applications of the bamboo in the SIBs.
Keyword ：
Carbonyl Carbonyl Hard carbon Hard carbon Lignocellulosic biomass Lignocellulosic biomass Sodium-ion battery Sodium-ion battery
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| GB/T 7714 | Li, Gengchen , Hua, Zifeng , Yang, Juan et al. Bamboo- A potential lignocellulosic biomass for preparation of hard carbon anode used in sodium ion battery [J]. | BIOMASS & BIOENERGY , 2025 , 194 . |
| MLA | Li, Gengchen et al. "Bamboo- A potential lignocellulosic biomass for preparation of hard carbon anode used in sodium ion battery" . | BIOMASS & BIOENERGY 194 (2025) . |
| APA | Li, Gengchen , Hua, Zifeng , Yang, Juan , Hu, Heshen , Zheng, Jiefeng , Ma, Xiaojuan et al. Bamboo- A potential lignocellulosic biomass for preparation of hard carbon anode used in sodium ion battery . | BIOMASS & BIOENERGY , 2025 , 194 . |
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Nitrogen reduction reaction (NRR) as a promising approach to ammonia synthesis has received much attention in recent years. Molybdenum disulfides (MoS2), as one of the most potential candidates for NRR, are extensively investigated. However, the inert basal plane limits the application of MoS2. Herein, by using density functional theory (DFT) calculations, we constructed edge-exposed MoS2 and different kinds of basal plane defects, including anti-site, sulfur vacancy and pore defects, to systematically investigate their influence on the NRR performance. The thermodynamically calculated results revealed that the NRR on edge-exposed MoS2, anti-site defects, sulfur vacancy with three sulfur atoms missing (S-3V) and porous defect (D) exhibit great catalytic activity with low limiting potentials. The calculated limiting potentials are -0.43 and -0.47 V at armchair and zigzag edge MoS2, -0.42 and -0.44 V at anti-site defects, -0.49 and -0.67 V at S-3V and D. However, by inspecting the thermodynamic properties of the hydrogen evolution reaction, we proposed that the zigzag-end MoS2 and anti-site defects exhibit a better NRR selectivity compared to armchair-end MoS2, S-3V and D. Electronic structure calculations reveals that the edge-exposed and basal plane defective MoS2 can improve the conductivity of the material by reducing the band gap. Donation-backdonation mechanism can effectively promote the activation of nitrogen molecule. Our results pave the way to understanding the defective effects of the MoS2 inertness plane for NRR and designing high-performance NRR catalysts.
Keyword ：
Density Functional Theory Density Functional Theory MoS2 MoS2 Nitrogen Reduction Reaction Nitrogen Reduction Reaction Surface Defects Surface Defects
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| GB/T 7714 | Xiao, Yuan-Hui , Wu, Xin-Wei , Chen, Lai-Ke et al. A First Principle Study to Understand the Importance of Edge-exposed and Basal Plane Defective MoS2 Towards Nitrogen Reduction Reaction [J]. | CHEMPHYSCHEM , 2025 , 26 (9) . |
| MLA | Xiao, Yuan-Hui et al. "A First Principle Study to Understand the Importance of Edge-exposed and Basal Plane Defective MoS2 Towards Nitrogen Reduction Reaction" . | CHEMPHYSCHEM 26 . 9 (2025) . |
| APA | Xiao, Yuan-Hui , Wu, Xin-Wei , Chen, Lai-Ke , Ma, Zi-Wei , Lin, Jian-De , Devasenathipathy, Rajkumar et al. A First Principle Study to Understand the Importance of Edge-exposed and Basal Plane Defective MoS2 Towards Nitrogen Reduction Reaction . | CHEMPHYSCHEM , 2025 , 26 (9) . |
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Cobalt-nickel metal-organic framework/activated carbon (MOF/AC) composites with tunable flower-like architectures were synthesized via a straightforward hydrothermal method, utilizing activated carbon as a structural and functional modifier. This modification increased the surface area from 20.3 m2/g to 164.5 m2/g, providing a high density of nucleation sites and optimizing the morphology for efficient ion diffusion and electrolyte permeability. The incorporation of activated carbon (AC) not only improved structural stability but also facilitated electron transfer, thereby enhancing conductivity. Among the synthesized composites, MOF/AC180 exhibited a specific capacitance of 731.8 F/g at 1 A/g, with 67.0 % retention at higher current densities. An asymmetric supercapacitor (ASC) based on MOF/AC-180 achieved an energy density of 35.9 Wh/kg at a power density of 750 W/kg, along with considerable cycling stability, retaining 91 % of its initial capacitance after 10,000 cycles. This study highlights the potential of using AC to enhance the structure and conductivity of MOF composites. The tunable morphology improves ion transport and electrochemical performance, making these materials viable for supercapacitor applications. Furthermore, the straightforward synthesis method and scalability provide a basis for future industrial applications across various multifunctional material fields.
Keyword ：
Activated carbon (AC) Activated carbon (AC) Asymmetric supercapacitor Asymmetric supercapacitor Energy storage devices Energy storage devices Metal-organic framework (MOF) Metal-organic framework (MOF) Regulable morphology Regulable morphology
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| GB/T 7714 | Wang, Shirui , Lin, Jiande , Yuan, Zhanhui et al. Tunable architecture of cobalt-nickel metal-organic framework/activated carbon composites for superior electrochemical performance in asymmetric supercapacitors [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 684 : 647-657 . |
| MLA | Wang, Shirui et al. "Tunable architecture of cobalt-nickel metal-organic framework/activated carbon composites for superior electrochemical performance in asymmetric supercapacitors" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 684 (2025) : 647-657 . |
| APA | Wang, Shirui , Lin, Jiande , Yuan, Zhanhui , Luo, Lu , Zhang, Wenxue , He, Cheng et al. Tunable architecture of cobalt-nickel metal-organic framework/activated carbon composites for superior electrochemical performance in asymmetric supercapacitors . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 684 , 647-657 . |
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In the rapidly evolving field of perovskite solar cells (PSCs), addressing defects poses a significant challenge due to their diverse nature and varying patterns based on location. Effective defect control is crucial for achieving high efficiency in PSCs. In this work, a synergistic triad of passivation strategy was proposed, termed the "three-in-one" approach. This method incorporates a multifunctional molecule, PTR, into the PbI2 precursor solution during the two-step fabrication of perovskite film. The carboxyl group (& horbar;COOH) of PTR interacts with SnO2 to rectify oxygen vacancies on its surface, alleviating residual stress at buried interfaces. Due to its large volume, PTR is confined to grain boundaries (GBs) and gradually diffuses towards upper/ buried interfaces. Functional groups such as carbonyl (C & boxH;O), sulfurcarbon (C & boxH;S), and carboxyl (COOH) play key roles in mitigating defects at GBs and both interfaces. Additionally, PTR acts as an interfacial bridging that connects electron and hole transport layers. Consequently, the power conversion efficiency (PCE) of the optimal device (n-i-p configuration) improved significantly from 23.04% (pristine) to 25.77%, with a certified value of 25.44%. The introduction of this triad passivation strategy effectively addresses defects at GBs and both interfaces, paving the way for enhanced performance in PSCs.
Keyword ：
enhanced efficiency enhanced efficiency mitigated defects mitigated defects perovskite solar cells perovskite solar cells triad of passivation strategies triad of passivation strategies
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| GB/T 7714 | Lin, Zhichao , Lin, Jiande , Zhu, Zhehui et al. Triad of Passivation Strategies for the Fabrication of Perovskite Solar Cells with Mitigated Defects and Enhanced Efficiency [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 , 35 (40) . |
| MLA | Lin, Zhichao et al. "Triad of Passivation Strategies for the Fabrication of Perovskite Solar Cells with Mitigated Defects and Enhanced Efficiency" . | ADVANCED FUNCTIONAL MATERIALS 35 . 40 (2025) . |
| APA | Lin, Zhichao , Lin, Jiande , Zhu, Zhehui , Yan, Tingxia , Zhang, Min , Yao, Hao et al. Triad of Passivation Strategies for the Fabrication of Perovskite Solar Cells with Mitigated Defects and Enhanced Efficiency . | ADVANCED FUNCTIONAL MATERIALS , 2025 , 35 (40) . |
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Metal-organic frameworks (MOFs) are considered promising candidates for anode materials in Li-ion batteries (LIBs) owing to their designable structure, abundant active sites, and well-organized porosity. However, the structural factors governing active site utilization and Li-ion storage kinetics remain inadequately understood. In particular, the Li-ion storage behaviors of aromatic rings with high LUMO energy levels and situated in varying chemical environments remain a highly debated issue. Herein, a new cobalt-based MOF (Co-NTTA, NTTA ligand: 5,5 ',5 ''-((4,4 ',4 ''-nitrilotris (benzoyl)) tris-(azanediyl)) triisophthalic acid), featuring aromatic rings situated in diverse local environments, is deliberately designed and synthesized. Experimental characterizations and first-principles calculations have verified the occurrence of a reversible electrochemical reaction involving a total of 51 electrons among the NTTA ligands, cobalt cations, and Li+ ions. Unlike the traditional concept of superlithiation, the three inner aromatic rings are selectively activated by pi-aromatic conjugation networks and pi & ctdot; ${\cdots }$ pi stacking, contributing to a reversible 6-electron pseudocapacitive Li+ intercalation reaction. Conversely, the three outer aromatic rings remain inert toward Li+ ions. Impressively, the Co-NTTA MOF anode, with selectively activated aromatic rings, delivers a reversible capacity of up to 956 mAh g-1 at 200 mA g-1 and demonstrates exceptional high-rate durability, further supporting a 4.3 V lithium-ion hybrid electrochemical capacitor with high energy/power density.
Keyword ：
intercalation pseudocapacitance intercalation pseudocapacitance lithium-ion storage mechanism lithium-ion storage mechanism metal-organic frameworks metal-organic frameworks pi-aromatic conjugation pi-aromatic conjugation selectively activatable aromatic rings selectively activatable aromatic rings
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| GB/T 7714 | Li, Sha , Lin, Jiande , Wang, Huiqun et al. Three-Dimensional Metal-Organic Frameworks with Selectively Activated Aromatic Rings for High-Capacity and High-Rate Lithium-Ion Storage [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 , 64 (16) . |
| MLA | Li, Sha et al. "Three-Dimensional Metal-Organic Frameworks with Selectively Activated Aromatic Rings for High-Capacity and High-Rate Lithium-Ion Storage" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 16 (2025) . |
| APA | Li, Sha , Lin, Jiande , Wang, Huiqun , Zhou, Shiyuan , Guo, Xiangyang , Zhan, Xiao et al. Three-Dimensional Metal-Organic Frameworks with Selectively Activated Aromatic Rings for High-Capacity and High-Rate Lithium-Ion Storage . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 , 64 (16) . |
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Liquid-liquid mass transfer is crucial in chemical processes like extraction and desulfurization. Traditional tube-in-tube millireactors often overlook internal flow dynamics, focusing instead on entry modifications. This study explores mass transfer enhancement through structured inserts (twisted tapes, multi-blades) and inlet designs (multi-hole injectors, T-mixers). Using high-speed imaging and water-succinic acid-butanol experiments, flow patterns and mass transfer rates were analyzed. Results show annular and dispersion flows dominate under tested conditions with structured inserts lowering the threshold for dispersion flow. Multi-hole injectors improved mass transfer by over 40% compared to T-mixers in plain tubes, while C-tape inserts achieved the highest volumetric mass transfer coefficient (2.43 s-1) due to increased interfacial area and droplet breakup from energy dissipation. This approach offers scalable solutions to enhance tube-in-tube millireactor performance for industrial applications.
Keyword ：
liquid-liquid mass transfer liquid-liquid mass transfer process intensification process intensification structured inserts structured inserts tube-in-tube millireactor tube-in-tube millireactor
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| GB/T 7714 | Zhu, Feng , Pan, Xingxing , Cao, Xichun et al. Liquid-Liquid Flow and Mass Transfer Enhancement in Tube-in-Tube Millireactors with Structured Inserts and Advanced Inlet Designs [J]. | FLUIDS , 2025 , 10 (2) . |
| MLA | Zhu, Feng et al. "Liquid-Liquid Flow and Mass Transfer Enhancement in Tube-in-Tube Millireactors with Structured Inserts and Advanced Inlet Designs" . | FLUIDS 10 . 2 (2025) . |
| APA | Zhu, Feng , Pan, Xingxing , Cao, Xichun , Chen, Yandan , Wang, Rijie , Lin, Jiande et al. Liquid-Liquid Flow and Mass Transfer Enhancement in Tube-in-Tube Millireactors with Structured Inserts and Advanced Inlet Designs . | FLUIDS , 2025 , 10 (2) . |
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The application of Fe (N) single-atom catalysts (SACs) in the hydrogen evolution reaction (HER) is hindered by insufficient active sites, poor conductivity, and instability of Fe-N4 centers under HER conditions. Herein, we propose a sulfur-driven reconfiguration strategy to tailor the coordination environment of a single Fe atom. Using thiourea as a dual N/S source, N/S co-doped lignin-derived carbon dots (NSLCDs) were synthesized via hydrothermal carbonization, serving as supports for single Fe atoms anchored by photoreduction to form Fe-N2.3S1.75+x coordination structures. Density functional theory (DFT) revealed that this configuration optimizes the electronic structure of the sulfur sites, achieving a favorable Gibbs free energy for H* adsorption (ΔGH* = -0.18 eV). The optimized Fe-NSLCDs exhibited an HER overpotential of -0.28 V. When coupled with CdS nanorods, the composite achieved a photocatalytic hydrogen evolution rate of 19.45 mmol∙g-1∙h-1 and maintains stable activity (>17.56 mmol∙g-1∙h-1 over 50 h). This study establishes a universal framework for engineering metal coordination environments in SACs, bridging atomic-scale design with macroscopic catalytic efficiency for renewable energy applications. © 2025, The Authors. All rights reserved.
Keyword ：
Atoms Atoms Carbon Carbon Carbonization Carbonization Catalyst activity Catalyst activity Cobalt compounds Cobalt compounds Density functional theory Density functional theory Design for testability Design for testability Doping (additives) Doping (additives) Electronic structure Electronic structure Free energy Free energy Gibbs free energy Gibbs free energy Hydrogen Hydrogen Hydrogen evolution reaction Hydrogen evolution reaction Iron Iron Iron compounds Iron compounds Lignin Lignin Sulfur Sulfur Sulfur compounds Sulfur compounds
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| GB/T 7714 | Lou, Chenfang , Tian, Qinfen , Liang, Jiaqi et al. Reconfiguration of the Fe-N4 Active Site by S Element and its Effect on Hydrogen Evolution Performance of Fe-Carbon Dots Sacs [J]. | SSRN , 2025 . |
| MLA | Lou, Chenfang et al. "Reconfiguration of the Fe-N4 Active Site by S Element and its Effect on Hydrogen Evolution Performance of Fe-Carbon Dots Sacs" . | SSRN (2025) . |
| APA | Lou, Chenfang , Tian, Qinfen , Liang, Jiaqi , Lin, Tingfeng , Lin, Jiande , Zheng, Xinru et al. Reconfiguration of the Fe-N4 Active Site by S Element and its Effect on Hydrogen Evolution Performance of Fe-Carbon Dots Sacs . | SSRN , 2025 . |
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