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学者姓名：林森
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Abstract ：
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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The local structure of the metal single-atom site is closely related to the catalytic activity of metal single-atom catalysts(SACs).However,constructing SACs with homogeneous metal active sites is a challenge due to the surface heterogeneity of the conventional support.Herein,we prepared two Rh1/CeO2 SACs(0.5Rh1/r-CeO2 and 0.5Rh1/c-CeO2,respectively)using two shaped CeO2(rod and cube)exposing different facets,i.e.,CeO2(111)and CeO2(100).In CO oxidation reaction,the T100 of 0.5Rh1/r-CeO2 SACs is 120 ℃,while the T100 of 0.5Rh1/c-CeO2 SACs is as high as 200 ℃.Via in-situ CO diffuse reflectance infrared Fourier transform spectroscopy(CO-DRIFTS),we found that the proximity between OH group and Rh single atom on the plane surface plays an important role in the catalytic activity of Rh1/CeO2 SAC system in CO oxidation.The Rh single atom trapped at the CeO2(111)crystal surface forms the Rh1(OH)adjacent species,which is not found on the CeO2(100)crystal surface at room temperature.Furthermore,during CO oxidation,the OH group far from Rh single atom on the 0.5Rh1/c-CeO2 disappears and forms Rh1(OH)adjacent species when the temperature is above 150 ℃.The formation of Rh1(OH)adjacentCO intermediate in the reaction is pivotal for the excellent catalytic activity,which explains the difference in the catalytic activity of Rh single atoms on two different CeO2 planes.The formed Rh1(OH)adjacent-O-Ce structure exhibits good stability in the reducing atmosphere,maintaining the Rh atomic dispersion after CO oxidation even when pre-reduced at high temperature of 500 ℃.Density functional theory(DFT)calculations validate the unique activity and reaction path of the intermediate Rh1(OH)adjacentCO species formed.This work demonstrates that the proximity between metal single atom and hydroxyl can determine the formation of active intermediates to affect the catalytic performances in catalysis.
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| GB/T 7714 | Danfeng Wu , Shuyun Zhou , Congcong Du et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts [J]. | 纳米研究（英文版） , 2024 , 17 (1) : 397-406 . |
| MLA | Danfeng Wu et al. "The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts" . | 纳米研究（英文版） 17 . 1 (2024) : 397-406 . |
| APA | Danfeng Wu , Shuyun Zhou , Congcong Du , Juan Li , Jianyu Huang , Hong-xia Shen et al. The proximity between hydroxyl and single atom determines the catalytic reactivity of Rh1/CeO2 single-atom catalysts . | 纳米研究（英文版） , 2024 , 17 (1) , 397-406 . |
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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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Abstract ：
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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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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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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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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