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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

First-principles study of electronic and magnetic properties of Fe atoms on Cu_(2)N/Cu(100)

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Chinese Physics B 2024年第8期33卷 498-503页

作者：陈佳乐胡军 institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo 315211China

First-principles calculations were conducted to investigate the structural,electronic,and magnetic properties of single Fe atoms and Fe dimers on Cu_(2)N/Cu(100).Upon adsorption of an Fe atom onto Cu_(2)N/Cu(100),robust Fe-N bonds form,resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu_(2)N *** partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe ***,both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy,with the magnetic anisotropy energy(MAE)of an Fe dimer exceeding twice that of a single Fe *** magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling ***,the formation of Fe-Cu dimers may further boost the magnetic anisotropy,as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu *** study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures.

关键词： magnetic nanostructures magnetic anisotropy spin–orbital coupling ultrathin substrate

Surface modification by ligand growth strategy for dense copper bismuth film as photocathode to enhance hydrogen production activity

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Frontiers in Energy 2024年第1期18卷 89-100页

作者： Zhouzhou WANG Qingwei WU Jieming WANG Ying YU institute of Nanoscience and Nanotechnology College of Physical Science and TechnologyCentral China Normal UniversityWuhan 430079China

Hydrogen production from photoelectrochemical(PEC)water splitting has been regarded as a promising way to utilize renewable and endless solar ***,semiconductor film grown on photoelectrode suffers from numerous challenges,leading to the poor PEC ***,a straightforward sol-gel method with the ligand-induced growth strategy was employed to obtain dense and homogeneous copper bismuthate photocathodes for PEC hydrogen evolution *** various characterizations,it was found that the nucleation and surface growth of CuBi_(2)O_(4)layer induced by 2-methoxyethanol ligand(2-CuBi_(2)O_(4))demonstrated a decent crystallinity and coverage,as well as a large grain size and a low oxygen vacancy concentration,leading to the good ability of light absorption and carrier ***,under simulated sunlight irradiation(AM1.5G,100 mW/cm^(2)),the 2-CuBi_(2)O_(4)photocathode achieved an enhanced photocurrent density of−1.34 mA·cm^(−2)at 0.4 V versus the reversible hydrogen electrode and a promising applied bias photon-to-current efficiency of 0.586%.This surface modification by ligand growth strategy will shed light on the future design of advanced photoelectrodes for PEC water splitting.

关键词： copper bismuthate photocathode ligand growth strategy dense film PEC

Needs and challenges of optical atmospheric monitoring on the background of carbon neutrality in China

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Frontiers of Environmental Science & Engineering 2024年第6期18卷 49-62页

作者： Wenqing Liu Chengzhi Xing Anhui institute of Optics and Fine Mechanics Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 23001China

The achievement of the targets of coordinated control of PM2.5 and O3 and the carbon peaking and carbon neutrality depend on the development of pollution and greenhouse gas monitoring *** monitoring technology,based on its technical characteristics of high scalability,high sensitivity and wide-targets detection,has obvious advantages in pollution/greenhouse gases monitoring and has become an important direction in the development of environmental monitoring *** present,a system of environmental optical monitoring technology with differential optical absorption spectroscopy(DOAS),cavity ring-down spectroscopy(CRDS),light detection and ranging(LIDAR),laser heterodyne spectroscopy(LHS),tunable diode laser absorption spectroscopy(TDLAS),fourier transform infrared spectroscopy(FTIR)and fluorescence assay by gas expansion(FAGE)as the main body has been ***,with the promotion of“reduction of pollution and carbon emissions”strategy,there have been significant changes in the sources of pollution/greenhouse gases,emission components and emission concentrations,which have put forward new and higher requirements for the development of monitoring *** the future,we should pay more attention to the development of new optical monitoring techniques and the construction of stereoscopic monitoring system,the interdisciplinarity(among mathematics,physics,chemistry and biology,etc.),and the monitoring of greenhouse gases and research on atmospheric chemistry.

关键词： Pollution Greenhouse gas Optical atmospheric monitoring Needs and challenges

Cobalt-nanoparticle catalysts derived from zeolitic imidazolate framework@MXene composites for efficient oxidative self-coupling of benzylamines

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Frontiers of Chemical Science and Engineering 2024年第1期18卷 95-106页

作者： Jie Chen Mingyuan Jian Deqiong Xie Kecan Dou Deli Chen Weidong Zhu Fumin Zhang Key Laboratory of the Ministry of Education for Advanced Catalysis Materials Institute of Physical ChemistryZhejiang Normal UniversityJinhua 321004China

In this study,we synthesize a catalyst comprising cobalt nanoparticles supported on MXene by pyrolyzing a composite in a N2 ***,the composite comprises a bimetallic Zn/Co zeolitic imidazole framework grown in situ on the outer surface of *** catalytic efficiency of the catalyst is tested for the self-coupling of 4-methoxybenzylamine to produce value-added imine,where atmospheric oxygen(1 atm)is used as the *** on the results,the catalyst displayed impressive catalytic activity,achieving 95.4%yield of the desired imine at 383 K for 8 ***,the catalyst showed recyclability and tolerance toward benzylamine substrates with various functional *** outstanding performance of the catalyst is primarily attributed to the synergetic catalytic effect between the cobalt nanoparticles and MXene support,while also benefiting from the three-dimensional porous ***,a preliminary investigation of potential reaction mechanisms is conducted.

关键词： MXene sacrificial template oxidative self-coupling Co nanoparticles imine

Robust asymmetric Cherenkov radiation in tilted anisotropic medium

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 46-51页

作者： Shuwen Xue Yadong Xu Linkang Han Zhi Ning Chen Qiaoliang Bao Shan Zhu Huanyang Chen institute of Electromagnetics and Acoustics and Department of Physics College of Physical Science and TechnologyJiujiang Research InstituteXiamen UniversityXiamen 361005China School of physical Science and Technology Institute of Theoretical and Applied PhysicsSoochow UniversitySuzhou 215006China Department of Electrical and Computer Engineering National University of SingaporeSingapore 8117583Singapore institute of Energy Materials Science(IEMS) University of Shanghai for Science and TechnologyShanghai 200093China

Cherenkov radiation(CR)is available for a wide variety of terahertz(THz)radiation sources,but its efficiency is deeply affected by intrinsic *** find that if the tilted angle(α)of anisotropic material and radiation angle(θ)meet the condition ofθ+α=π/2,the intensity of radiation fields for the charged particle bunch(CPB)moving from left to right cannot be influenced by intrinsic losses,which means long-distance radiation can be ***,we observe an asymmetric CR when the CPB moves from the opposite *** addition,we select natural van der Waals(vd W)materialα-MoO3as an example,further confirming that the radiation field can reach the far field and the asymmetric CR radiation can also be *** wonderful properties with long-distance radiation will extend the application of CR to a certain extent for future design and fabrication.

关键词： asymmetric Cherenkov radiation intrinsic losses long-distance radiation

Single thiolate replacement of metal nanoclusters

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Science China Chemistry 2024年第2期67卷 523-528页

作者： Ambreen Ambreen Yue Zhou Wanmiao Gu Qing You Liang Fang Guoqing Bian Nan Yan Nan Xia Zhikun Wu Key Laboratory of Materials Physics Anhui Key Laboratory of Nanomaterials and NanotechnologyInstitute of Solid State PhysicsHefei Institutes of Physical Science(HFIPS)Chinese Academy of SciencesHefei230031China University of Science and Technology of China Hefei230601China institute of physical Science and Information Technology Anhui UniversityHefei230601China

Surface thiolates play important roles in evincing the structures and properties of thiolated metal nanoclusters—one type of recently emerging inorganic-organic hybrids,and thus the thiolate substitution,especially single thiolate substitution,is highly desirable for subtly tailoring the structures and properties of metal ***,such a single-thiolate substituting is challenging,and its influence on the metal-metal and metal-sulfur bonds remains mysterious due to the absence of the singlethiolate-substituted ***,we developed a combined method,concurrently synthesized the single-thiolate-substituted nanocluster and its parent nanocluster,and successfully resolved their structures by single crystal X-ray crystallography,which reveals that the single thiolate substitute has an obvious influence on the metal-metal and metal-sulfur bond lengths although it has no effect on the absorption ***,the metal-metal and metal-sulfur bonds show various thermal extensibility and even the negative thermal expansion phenomena of the Au–S bond were observed in the single-thiolate-substituted *** bond length-related stability was also ***,this study highlights a novel synthesis method and offers novel structural insights and an in-depth structure-property correlation of thiolated metal nanoclusters.

关键词： metal nanoclusters single thiolate replacement thermal expansion stability intercluster interaction

Continuous flow pyrolysis of virgin and waste polyolefins:a comparative study,process optimization and product characterization

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 133-149页

作者： Ecrin Ekici Güray Yildiz Magdalena Joka Yildiz Monika Kalinowska ErolŞeker Jiawei Wang Karlsruhe institute of Technology Institute of Catalysis Research and TechnologyEggenstein-Leopoldshafen 76344Germany Izmir institute of Technology Faculty of EngineeringDepartment of Energy Systems EngineeringIzmir 35430Türkiye Department of Materials Engineering and Production Faculty of Mechanical EngineeringBialystok University of TechnologyBialystok 15-351Poland Department of Agricultural and Food Engineering and Environmental Development Institute of Civil Engineering and EnergeticsFaculty of Civil Engineering and Environmental SciencesBialystok University of Technology15-351 BialystokPoland Department of Chemistry Biology and BiotechnologyInstitute of Civil Engineering and EnergeticsFaculty of Civil Engineering and Environmental SciencesBialystok University of TechnologyBialystok 15-351Poland Izmir institute of Technology Faculty of EngineeringDepartment of Chemical EngineeringIzmir 35430Türkiye Energy and Bioproducts Research institute(EBRI) Aston UniversityBirmingham B47ETUnited Kingdom

Under optimal process conditions,pyrolysis of polyolefins can yield ca.90 wt%of liquid product,i.e.,combination of light oil fraction and heavier *** this work,the experimental findings reported in a selected group of publications concerning the non-catalytic pyrolysis of polyolefins were collected,reviewed,and compared with the ones obtained in a continuously operated bench-scale pyrolysis *** process parameters were used for the pyrolysis of waste and virgin counterparts of high-density polyethylene,low-density polyethylene,polypropylene and a defined mixture of those(i.e.,25:25:50 wt%,respectively).To mitigate temperature drops and enhance heat transfer,an increased feed intake is employed to create a hot melt plastic *** 1.5 g·min^(-1) feed intake,1.1 L·min^(-1) nitrogen flow rate,and a moderate pyrolysis temperature of 450℃,the formation of light hydrocarbons was favored,while wax formation was limited for polypropylene-rich *** of virgin plastics yielded more liquid(maximum 73.3 wt%)than that of waste plastics(maximum 66 wt%).Blending polyethylenes with polypropylene favored the production of liquids and increased the formation of gasoline-range *** products were mainly composed of C3 hydrocarbons,and no hydrogen production was detected due to moderate pyrolysis temperature.

关键词： waste plastics polyolefins chemical recycling pyrolysis alternative fuels waste-to-energy

Development of 400-μW cryogen-free dilution refrigerators for quantum experiments

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Chinese Physics B 2024年第7期33卷 28-35页

作者：关翔樊洁边勇波程智刚姬忠庆 institute of Physics Chinese Academy of SciencesBeijing 100190China School of physical Sciences University of Chinese Academy of SciencesBeijing 100190China

We have successfully developed cryogen-free dilution refrigerators with medium cooling power that can be applied to quantum experiments. Breakthroughs have been made in some key technologies and components of heat switches and dilution units. Our prototype has been running continuously and stably for more than 100 hours below 10 m K, with a minimum temperature of 7.6 m K and a cooling power of 450 μW at 100 m K. At the same time, we have also made progress in the application of dilution refrigerators, such as quantum computing, low-temperature detector, and magnet integration. These indicators and test results indicate good prospects for application in physics, astronomy, and quantum information.

关键词： cryogen-free dilution refrigerator quantum computing low-temperature detector superconducting magnet