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Nano Research 2024年第6期17卷 4943-4950页

作者： Rui Li Xiayan Yan Meng Liu Qingkai Zhao Jie Du Xinxin Tan Jingwen Ba Rongguang Zeng Wenhua Luo Jingsong Xu Institute of Materials China Academy of Engineering PhysicsJiangyou 621907China Science and Technology on surface physics and chemistry laboratory Jiangyou 621908China

Top-down strategy has been widely applied for synthesis of metal single atom catalysts(SACs)via converting metal nanoparticles or bulk metals into atomically dispersed ***,we report a simple electrochemical atomic migration strategy for top-down synthesis of SACs via a facile cathodic corrosion process without involving high temperature or harsh *** of metal nanoparticles on cathode are firstly disbanded under high negative voltage,and emitted into the electrolyte in the form of atomic metal anions in Zintl *** escaped atomically dispersed metal species are then oxidized by water molecules and captured by the defects on the pre-added nitrogen doped carbon carriers in the *** cathodic corrosion strategy is confirmed to be suitable for scalable synthesis of kinds of metal SACs(e.g.,Pt,Pd,and Ir)on doped carbon ***,the as-prepared nitrogen doped carbon powder supported Pt SACs exhibit superior catalytic activity toward hydrogen evolution reaction(HER)with a low overpotential of 0.024 V at 10 mA·cm^(−2)and a low Tafel slope of 29.7 mV·dec^(−1)as well as a long-term durability.

关键词： cathodic corrosion top-down strategy powdery single atom catalysts hydrogen evolution reaction scalable synthesis

Micelle-directed self-assembly of single-crystal-like mesoporous stoichiometric oxides for high-performance lithium storage

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National Science Review 2024年第4期11卷 195-205页

作者： Yanhua Wan Changyao Wang Xingmiao Zhang Yang Yin Mengmeng Liu Bing Ma Linlin Duan Yuzhu Ma Wei Zhang Changlin Zheng Dongliang Chao Fei Wang Yongyao Xia Wei Li Department of chemistry Laboratory of Advanced Materials Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials State Key Laboratory of Molecular Engineering of Polymers College of Chemistry and Materials ScienceFudan University State Key laboratory of surface physics and Department of physics Fudan University

Due to their uncontrollable assembly and crystallization process,the synthesis of mesoporous metal oxide single crystals remains a formidable ***,we report the synthesis of single-crystal-like mesoporous Li2TiSiO5by using soft micelles as *** key lies in the atomic-scale self-assembly and step-crystallization processes,which ensure the formation of single-crystal-like mesoporous Li2TiSiO5microparticles via an oriented attachment growth mechanism under the confinement of an in-situ formed carbon *** mesoporous Li2TiSiO5anode achieves a superior rate capability(148 mAh g-1at5.0 A g-1) and outstanding long-term cycling stability(138 mAh g-1after 3000 cycles at 2.0 A g-1) for lithium storage as a result of the ultrafast Li+diffusion caused by penetrating mesochannels and nanosized crystal frameworks（5-10 nm）.In comparison,bulk Li2TiSiO5exhibits poor rate capability and cycle performance due to micron-scale diffusion *** method is very simple and reproducible,heralding a new way of designing and synthesizing mesoporous single crystals with controllable frameworks and chemical functionalities.

关键词： mesoporous materials micelles single-crystal-like Li2TiSiO5 lithium-ion batteries

Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 Department of physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

High-entropy sulfurization enables efficient non-noble metal-based NiCoFeCuS electrocatalyst for alkaline oxygen evolution reaction

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Particuology 2024年第10期93卷 180-185页

作者： Pan Yang Mengxiang Sun Jingchuan Wang Jinfeng Li Ruizhu Yang Yawei Hao Li Qi Lijun Yang Xue Liu Institute of Materials China Academy of Engineering PhysicsJiangyou621908China State Key laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao066004China Science and Technology on surface physics and chemistry laboratory Jiangyou621907China

Highly active and cost-effective oxygen evolution reaction electrocatalysts have become essential to replace commercial electrocatalysts that rely on rare noble ***-entropy sulfide nanomaterials,characterized by abundant randomly distributed elements and inherent stability,possess significant potential for ***,challenges such as uneven composition,partial oxidation,or imprecise synthesis control still remain in the materials ***,a simple and effective two-step hydrothermal method was employed to synthesize NiCoFeCuS nanoparticles supported on foam nickel *** the catalytic active sites produced by electron density redistribution in high-entropy and sulfurization,NiCoFeCuS exhibits excellent alkaline OER performance,with an overpotential of 261 mV and a Tafel slope of 57.97 mV dec^(−1) at the current density of 10 mA cm^(−2),which is only 88%of commercial RuO_(2) without any noble metals.

关键词： High-entropy Sulfurization NiCoFeCuS electrocatalyst Oxygen evolution reaction Overpotentials

Co/CoO heterojunction rich in oxygen vacancies introduced by O2 plasma embedded in mesoporous walls of carbon nanoboxes covered with carbon nanotubes for rechargeable zinc-air battery

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Carbon Energy 2024年第7期6卷 14-25页

作者： Leijun Ye Weiheng Chen Zhong-Jie Jiang Zhongqing Jiang Key laboratory of Optical Field Manipulation of Zhejiang Province Department of PhysicsZhejiang Sci-Tech UniversityHangzhouChina Department of Mechanical Engineering Ningbo University of TechnologyNingboChina Guangzhou Key laboratory for surface chemistry of Energy Materials Guangdong Engineering and Technology Research Center for Surface Chemistry of Energy MaterialsCollege of Environment and EnergySouth China University of TechnologyGuangzhouChina

Herein,Co/CoO heterojunction nanoparticles(NPs)rich in oxygen vacancies embedded in mesoporous walls of nitrogen-doped hollow carbon nanoboxes coupled with nitrogen-doped carbon nanotubes(P-Co/CoOV@NHCNB@NCNT)are well designed through zeolite-imidazole framework(ZIF-67)carbonization,chemical vapor deposition,and O_(2) plasma *** a result,the threedimensional NHCNBs coupled with NCNTs and unique heterojunction with rich oxygen vacancies reduce the charge transport resistance and accelerate the catalytic reaction rate of the P-Co/CoOV@NHCNB@NCNT,and they display exceedingly good electrocatalytic performance for oxygen reduction reaction(ORR,halfwave potential[EORR,1/2=0.855 V *** hydrogen electrode])and oxygen evolution reaction(OER,overpotential(η_(OER,10)=377mV@10mA cm^(−2)),which exceeds that of the commercial Pt/C+RuO_(2) and most of the formerly reported ***,both the aqueous and flexible foldable all-solid-state rechargeable zinc-air batteries(ZABs)assembled with the P-Co/CoOV@NHCNB@NCNT catalyst reveal a large maximum power density and outstanding long-term cycling ***-principles density functional theory calculations show that the formation of heterojunctions and oxygen vacancies enhances conductivity,reduces reaction energy barriers,and accelerates reaction kinetics *** work opens up a new avenue for the facile construction of highly active,structurally stable,and cost-effective bifunctional catalysts for ZABs.

关键词： heterojunction oxygen evolution/reduction reaction oxygen vacancies rechargeable zinc–air battery three‐dimensional nitrogen‐doped hollow carbon nanoboxes

A High-Performance Electrochemical Analysis Platform for Ultrasensitive Detection of HTLV-1 DNA: Integrating Cascade Signal Amplifi cation with λ-Exonuclease-Assisted Target Recycling and Enzyme Catalysis

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Journal of Analysis and Testing 2024年第3期8卷 361-373页

作者： Qi Xiao Shuai Liu Yali Wang Huihao Li Mingli Yang Yi Fang Sijing Chen Shan Huang Guangxi Key laboratory of Natural Polymer chemistry and physics College of Chemistry and Materials Nanning Normal University

Human T-cell lymphophilic virus type 1 (HTLV-1), the known retrovirus causing cancer in humans, is closely associated with adult T-cell leukemia/lymphoma and HTLV-1 associated myelopathy/tropical spastic paraparesis. Due to its ability to evade the host's defense mechanisms, early tracking of HTLV-1 becomes crucial. In this study, we integrateλ-Exonuclease(λ-Exo)-assisted target recycling with a terminal deoxynucleotidyl transferase (TdT)-mediated template-free DNA extension process to develop an electrochemical analysis platform for the specifi c and sensitive detection of HTLV-1 DNA. During theλ-Exo-assisted target recycling, HTLV-1 DNA is recognized by hairpin DNA (Hp-DNA), forming double-stranded DNA(dsDNA) through DNA hybridization. The dsDNA, featuring blunt 5'terminal phosphorylation, is cleaved byλ-Exo, generating abundant short output sequence (sDNA). HTLV-1 DNA is released, initiating a cyclic hybridization-cleavage ***, thiol-labelled capture DNA (CP-DNA) assembled on gold electrode surface captures a substantial amount of the generated sDNA, forming CP-DNA-sDNA nanostructures. When TdT and dNTPs are present on the electrode surface, the3'-OH terminal of sDNA extends to generate long single-stranded DNA (ssDNA) structure. Methylene blue (MB) is selected as the electrochemical signal molecule. MB not only binds with ssDNA but also interacts specifi cally with dsDNA, resulting in a signifi cantly enhanced electrochemical signal on modifi ed electrode surface. The detection limit of HTLV-1 DNA is as low as 19 amol/L (S/N=3) when the two signal amplifi cation strategies are combined. The analysis platform exhibits excellent analytical performance and holds promise as a novel tool for the early tracing and diagnosis of HTLV-1 DNA.

关键词： Cascade signal amplification Electrochemical DNA sensor Enzyme-assisted target recycling HTLV-1 DNA

Pressure-induced color change arising from transformation between intra-and inter-band transitions in LuH_(2±x)N_(y)

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Science China(physics,Mechanics & Astronomy) 2024年第2期67卷 161-166页

作者： Zhe Liu Yingjie Zhang Shenyang Huang Xue Ming Qing Li Chenghao Pan Yaomin Dai Xiaoxiang Zhou Xiyu Zhu Hugen Yan Hai-Hu Wen Center for Superconducting physics and Materials National Laboratory of Solid State Microstructures and Department of PhysicsNational Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China State Key laboratory of surface physics Key Laboratory of Micro and Nano-Photonic Structures of the Ministry of EducationDepartment of PhysicsFudan UniversityShanghai 200433China

The pressure-induced color change in the nitrogen-doped lutetium hydride has triggered extensive discussions about the underlying physics and potential ***,we study the optical response of LuH_(2±x)N_(y)in a broad frequency range at ambient pressure and its evolution with pressure in the visible spectral *** broad-band optical spectra at ambient pressure reveal a Drude component associated with intra-band electronic transitions and two Lorentz components(L1 and L2)arising from inter-band electronic *** application of pressure causes a spectral weight transfer from L1 to the Drude component,leading to a blue shift of the plasma edge in the reflectivity spectrum alongside a reduction of the high-frequency *** results suggest that the pressure-induced color change in LuH_(2±x)N_(y)is closely related to the transformation between intra-and inter-band electronic transitions,providing new insights into the mechanism of the pressure-induced color change in LuH_(2±x)N_(y).

关键词： nitrogen-doped lutetium hydride optical spectroscopy high-pressure technique color change

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

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Chinese physics Letters 2024年第7期41卷 95-110页

作者：钟阳于宏宇杨吉辉郭星宇向红军龚新高 Key laboratory of Computational Physical Sciences(Ministry of Education) Institute of Computational Physical SciencesState Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433China Shanghai Qi Zhi Institute Shanghai 200030China

While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations ***,leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure *** advancements,challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still *** these hurdles,this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials *** demonstrate its generality in predicting electronic structures across the whole periodic table,including complex multi-elemental systems,solid-state electrolytes,Moir´e twisted bilayer heterostructure,and metal-organic ***,we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets,identifying 3940 crystals with direct band gaps and 5109 crystals with flat *** offering a reliable efficient framework for computing electronic properties,this universal Hamiltonian model lays the groundwork for advancements in diverse fields,such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

关键词： Hamiltonian utilize twisted

Counterion-Mediated Hydrogen Bonding Making Strong Polyelectrolytes pH-Responsive:Current Understanding and Perspectives

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Chinese Journal of Polymer Science 2024年第9期42卷 1270-1277,I0005页

作者： Yue Huang Guang-Tao Mei Zan Hua Guang-Ming Liu Hefei National Research Center for Physical Sciences at the Microscale Department of Chemical PhysicsKey Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education InstitutesUniversity of Science and Technology of ChinaHefei230026China The Key laboratory of Functional Molecular Solids Ministry of Educationand Department of Materials ChemistrySchool of Chemistry and Materials ScienceAnhui Normal UniversityWuhu214002China

The counterion-mediated hydrogen bonding(CMHB)is related to the hydrogen bonding between bound counterions and polyelectrolyte chains in polyelectrolyte systems,where the counterions can both electrostatically bind to the charged groups of polyelectrolyte chains and act as hydrogen bond donors or acceptors to form hydrogen bonds with the hydrogen bond sites associated with polyelectrolyte chains simultaneously.A large number of literatures illustrate that strong polyelectrolytes(SPs)are insensitive to pH,which severely limmits the applications of SPs as smart ***,our studies have demonstrated that the CMHB makes SPs *** perspective discusses the mechanism of pH responsiveness of SPs and the pH-tunable properties of SPs,based on the pH-controlled CMHB *** future research directions on the pH responsiveness of SPs are also discussed *** is anticipated that the study of the pH responsiveness of SPs not only will provide a new understanding of the fundamental properties of SPs,but also will greatly expand the applications of SPs in the field of smart materials.

关键词： Counterion binding Hydrogen bond Polyelectrolyte brush Polyelectrolyte complexation

Absence of BCS–BEC crossover in FeSe0.45Te0.55 superconductor

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Chinese physics B 2024年第7期33卷 89-96页

作者：贾俊杰谷亚东殷超辉束英杰陈逸雯史聚民张杏陈浩苗泰民任晓琳梁波朱文培蔡能张丰丰张申金杨峰王志敏彭钦军许祖彦毛寒青刘国东任治安赵林周兴江 National laboratory for Superconductivity Beijing National Laboratory for Condensed Matter PhysicsInstitute of Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Technical Institute of physics and chemistry Chinese Academy of Sciences Songshan Lake Materials laboratory

In iron-based superconductor Fe（Se,Te）, a flat band-like feature near the Fermi level was observed around the Brillouin zone center in the superconducting state. It is under debate whether this is the evidence on the presence of the BCS–BEC[Bardeen–Cooper–Schrieffer（BCS）, Bose–Einstein condensation（BEC）] crossover in the superconductor. High-resolution laser-based angle-resolved photoemission measurements are carried out on high quality single crystals of FeSe0.45Te0.55superconductor to address the issue. By employing different polarization geometries, we have resolved and isolated the dyz band and the topological surface band, making it possible to study their superconducting behaviors separately. The dyz band alone does not form a flat band-like feature in the superconducting state and the measured dispersion can be well described by the BCS picture. We find that the flat band-like feature is formed from the combination of the dyz band and the topological surface state band in the superconducting state. These results reveal the origin of the flat band-like feature and rule out the presence of BCS-BEC crossover in Fe（Se,Te） superconductor.

关键词： FeSe_(0.45)Te_(0.55) ARPES electronic structure superconducting gap BCS-BEC crossover