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学者姓名：林森
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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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Metal oxides are commonly used in methane activation and conversion, but usually suffer from over-oxidation. The introduction of single atoms is an attractive way to overcome this challenge, but the actual role of doped single atoms remains controversial. Here, we adopted single atoms (D-guest, D = Ti, V, Cr, Mn, Nb, Mo, Ru, Rh, Ta, Re, Os, Ir, Pt, Si, Ge, and Sn)-doped rutile metal oxides (MO2, M = Ru, Rh, Ir, Pt, Mo) as model catalysts and investigate methane activation at various surface sites and elucidate the actual active sites in such doped surfaces by using the density functional theory calculations and data-driven approach. Overall, we obtain derived multidimensional descriptors from a large space of feature-combined descriptors by using the machine learning approach, which allows uniform prediction of the energy barrier of CH4 activation on both D-guest and M-host, independent of the transition state calculation. The regulation of selective oxidation by guest sites on MO2 was confirmed. This work sheds light on the complicated role of dopants in catalysis, and the developed descriptors help determine the activation energy to provide potential selective oxidation sites of rutile oxide-based catalysts.
Keyword ：
descriptors descriptors machine learning machine learning methane activation methane activation
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| GB/T 7714 | Wei, Fenfei , Ge, Bingqing , Dong, Peipei et al. Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach [J]. | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) : 1231-1242 . |
| MLA | Wei, Fenfei et al. "Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach" . | SCIENCE CHINA-MATERIALS 67 . 4 (2024) : 1231-1242 . |
| APA | Wei, Fenfei , Ge, Bingqing , Dong, Peipei , Wan, Qiang , Hu, Xixi , Lin, Sen . Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach . | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) , 1231-1242 . |
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Although Zn-based catalysts are widely used for propane dehydrogenation (PDH), the positively charged Zn is susceptible to reduction to metallic state under harsh conditions, which ultimately leads to its vaporization and thus irreversible deactivation. Moreover, the understanding of the structure -performance relationship of Znbased catalysts in PDH remains limited. In this work, the effect of peripheral P doping on PDH over atomically dispersed Zn catalysts with different N/C coordination numbers (Zn1-NnC4-n-P, n = 2-4) is investigated by density functional theory (DFT) calculations. The results show that the peripherally P-doped Zn1-N2C2 catalyst exhibits improved performance and stability compared to the undoped Zn1-N2C2. It is revealed that there is a linear relationship between the energy barrier of the first dehydrogenation step of C3H8 and the H affinity of the active site. Furthermore, the peripheral P doping contributes to the stabilization of the tetra-coordination structure of Zn during catalysis, which in turn lowers the energy barrier for the second dehydrogenation step of C3H8. The experimental results are in good agreement with theoretical predictions. This work provides useful insights for the rational design of efficient SACs for PDH via doping strategy.
Keyword ：
DFT calculation DFT calculation P doping P doping Propane dehydrogenation Propane dehydrogenation Selectivity Selectivity Stability Stability
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| GB/T 7714 | Chen, Shunhua , Chai, Yicong , Chen, Yang et al. Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction [J]. | CHEMICAL ENGINEERING SCIENCE , 2024 , 291 . |
| MLA | Chen, Shunhua et al. "Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction" . | CHEMICAL ENGINEERING SCIENCE 291 (2024) . |
| APA | Chen, Shunhua , Chai, Yicong , Chen, Yang , Wei, Fenfei , Pan, Xiaoli , Lin, Jian et al. Peripheral P doping in Zn1/NC single-atom catalyst to enhance propane dehydrogenation reaction . | CHEMICAL ENGINEERING SCIENCE , 2024 , 291 . |
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Identification of active sites in catalytic materials is important and helps establish approaches to the precise design of catalysts for achieving high reactivity. Generally, active sites of conventional heterogeneous catalysts can be single atom, nanoparticle or a metal/oxide interface. Herein, we report that metal/oxide reverse interfaces can also be active sites which are created from the coordinated migration of metal and oxide atoms. As an example, a Pd1/CeO2 single-atom catalyst prepared via atom trapping, which is otherwise inactive at 30 degrees C, is able to completely oxidize formaldehyde after steam treatment. The enhanced reactivity is due to the formation of a Ce2O3-Pd nanoparticle domain interface, which is generated by the migration of both Ce and Pd atoms on the atom-trapped Pd1/CeO2 catalyst during steam treatment. We show that the generation of metal oxide-metal interfaces can be achieved in other heterogeneous catalysts due to the coordinated mobility of metal and oxide atoms, demonstrating the formation of a new active interface when using metal single-atom material as catalyst precursor. Steam treatment transforms inactive Pd1/CeO2 catalyst into a highly reactive one by forming a Ce2O3-Pd nanoparticle interface. This domain interface is created by the coordinated migration of Ce and Pd atoms on the atom trapped Pd1/CeO2.
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| GB/T 7714 | Zhang, Lina , Wan, Shaolong , Du, Congcong et al. Generating active metal/oxide reverse interfaces through coordinated migration of single atoms [J]. | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
| MLA | Zhang, Lina et al. "Generating active metal/oxide reverse interfaces through coordinated migration of single atoms" . | NATURE COMMUNICATIONS 15 . 1 (2024) . |
| APA | Zhang, Lina , Wan, Shaolong , Du, Congcong , Wan, Qiang , Pham, Hien , Zhao, Jiafei et al. Generating active metal/oxide reverse interfaces through coordinated migration of single atoms . | NATURE COMMUNICATIONS , 2024 , 15 (1) . |
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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 . |
| MLA | Zhao, X. et al. "Electrolyte-free electrochemical oxygen generator for providing sterile and medical-grade oxygen in household applications" . | Device (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 . |
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Metal oxides are commonly used in methane activation and conversion, but usually suffer from over-oxidation. The introduction of single atoms is an attractive way to overcome this challenge, but the actual role of doped single atoms remains controversial. Here, we adopted single atoms (D-guest, D = Ti, V, Cr, Mn, Nb, Mo, Ru, Rh, Ta, Re, Os, Ir, Pt, Si, Ge, and Sn)-doped rutile metal oxides (MO2, M = Ru, Rh, Ir, Pt, Mo) as model catalysts and investigate methane activation at various surface sites and elucidate the actual active sites in such doped surfaces by using the density functional theory calculations and data-driven approach. Overall, we obtain derived multidimensional descriptors from a large space of feature-combined descriptors by using the machine learning approach, which allows uniform prediction of the energy barrier of CH4 activation on both D-guest and M-host, independent of the transition state calculation. The regulation of selective oxidation by guest sites on MO2 was confirmed. This work sheds light on the complicated role of dopants in catalysis, and the developed descriptors help determine the activation energy to provide potential selective oxidation sites of rutile oxide-based catalysts.
Keyword ：
descriptors descriptors machine learning machine learning methane activation methane activation
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| GB/T 7714 | Wei, Fenfei , Ge, Bingqing , Dong, Peipei et al. Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach [J]. | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) : 1231-1242 . |
| MLA | Wei, Fenfei et al. "Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach" . | SCIENCE CHINA-MATERIALS 67 . 4 (2024) : 1231-1242 . |
| APA | Wei, Fenfei , Ge, Bingqing , Dong, Peipei , Wan, Qiang , Hu, Xixi , Lin, Sen . Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach . | SCIENCE CHINA-MATERIALS , 2024 , 67 (4) , 1231-1242 . |
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Olefins are important building blocks that have been extensively used to produce diverse consumer products in petrochemical industry. Owing to the requirement of low-carbon-footprint processes and the increasing use of light alkanes sourced from shale gas, an environmentally friendly and economic route alternative to the state-of-the-art steam cracking of crude oil has been investigated for olefin production. The oxidative dehydrogenation (ODH) of alkanes to olefins has attracted wide attention due to the absence of thermodynamic limitations and coke formation. However, excessive oxidation of olefin is prone to occur in this process. Developing a suitable ODH catalyst with high performance, particularly with enhanced selectivity, is more and more urgent but still remains a challenge. In this Review, we talk about the representative currently developed isolation strategies to optimize the selectivity of olefins via the ODH process, particularly for the conversion of ethane to ethylene, which include the dispersion regulation of metal oxide, the isolation of metal and nonmetal sites, the construction of dual functional sites to isolate dehydrogenation and oxidation steps, and the adoption of selective oxygen species with the promotion of soft oxidants as reactants. Furthermore, the mechanistic aspects about the activation of ethane and the participation of oxygen species for tailoring the selectivity are then classified and discussed in detail. Finally, the perspectives and the emerging technologies for the ODH process are listed and evaluated.
Keyword ：
active site active site olefins olefins oxidative dehydrogenation oxidative dehydrogenation oxygen species oxygen species selectivity selectivity
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| GB/T 7714 | Chai, Yicong , Zhou, Yanliang , Lin, Sen et al. Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy [J]. | ACS CATALYSIS , 2024 , 14 (4) : 2502-2521 . |
| MLA | Chai, Yicong et al. "Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy" . | ACS CATALYSIS 14 . 4 (2024) : 2502-2521 . |
| APA | Chai, Yicong , Zhou, Yanliang , Lin, Sen , Wang, Xiaodong , Lin, Jian . Tailoring the Olefin Selectivity in Catalytic Oxidative Dehydrogenation of Light Alkane by the Isolation Strategy . | ACS CATALYSIS , 2024 , 14 (4) , 2502-2521 . |
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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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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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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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