Metasurfaces,whose electromagnetic(EM)responses can be artificially designed,are two-dimensional arrays composed of subwavelength nanostructures.Accompanied by various fascinating developments in the past decade,metas...Metasurfaces,whose electromagnetic(EM)responses can be artificially designed,are two-dimensional arrays composed of subwavelength nanostructures.Accompanied by various fascinating developments in the past decade,metasurfaces have been proved as a powerful platform for the implementation of EM wave manipula-tion.However,the planar monoatomic metasurfaces widely used in previous works have limited design freedoms,resulting in some disadvantages for the realization of high-performance and new functional EM wave control.The latest developments show that few-layer metasurfaces and polyatomic metasurfaces are good alternatives to overcome the drawbacks of planar monoatomic metasurfaces and realize high-efficient,multi-band and broad-band EM functionalities.They provide additional degrees of design freedom via introducing multilayer layouts or combining multiple meta-atoms into a unit cell respectively.Here,recent advances of few-layer and polyatomic metasurfaces are reviewed.The design strategies,EM properties and main advantages of few-layer metasurfaces and polyatomic metasurfaces are overviewed firstly.Then,few-layer metasurfaces and polyatomic metasurfaces in recent progress for EM wave manipulation are classified and discussed from the viewpoint of their design strategy.At last,an outlook on future development trends and potential applications in these fast-developing research areas is presented.展开更多
The synthesis of materials has been an important task throughout human history,and the ability to perform successful and efficient syntheses has been a factor in industrial revolutions and societal development.Recentl...The synthesis of materials has been an important task throughout human history,and the ability to perform successful and efficient syntheses has been a factor in industrial revolutions and societal development.Recently,the rapid development of sophisticated techniques such as flow synthesis methods,artificial intelligence,infor-mation technology,and robotics,has facilitated the autonomous synthesis of chemicals with minimal effort and at little cost to the economy.This trend has influenced recent materials research and could potentially reduce the time from discovery of materials to their commercialization.In this short review,we focus on the autonomous synthesis of materials.We first discuss how autonomous synthesis could change materials research.Then,we provide some examples of autonomous syntheses in flow reactors.Finally,we present examples of autonomous syntheses using non-flow methods.展开更多
Cuprous oxide is a potential photocatalyst for the reduction of CO_(2).However,its high rate of charge recombina-tion and low ability to adsorb CO_(2) limit its activity,particularly when gaseous CO_(2) was used.Herei...Cuprous oxide is a potential photocatalyst for the reduction of CO_(2).However,its high rate of charge recombina-tion and low ability to adsorb CO_(2) limit its activity,particularly when gaseous CO_(2) was used.Herein,a Cu-based metal-organic framework(Cu-MOF-74)with high CO_(2) adsorption is coated onto Cu_(2) O nanowires by a topotactic transformation method.The optimized Cu_(2) O@Cu-MOF-74 composite thin film showed a CH 4 evolution rate 4.5 times higher than that of bare Cu_(2) O under visible light illumination(>420 nm),with water vapor as the electron donor.Analysis results of electrochemical impedance spectroscopy,transient photocurrent measurements,and fluorescence spectroscopy collectively suggest that the decoration of Cu_(2) O with Cu-MOF-74 facilitates electron extraction from excited Cu_(2) O,thereby inducing long-lived photocharges for the reduction of CO_(2).This study provides insights into the modification of transition metal oxides for application in photocatalysis by coating the surface with metal-organic frameworks.展开更多
Developing highly conductive,stable,and active hydrogen evolution reaction(HER)catalysts is a critical step towards establishing the hydrogen economy.However,there are few catalysts,except for noble metals,that can me...Developing highly conductive,stable,and active hydrogen evolution reaction(HER)catalysts is a critical step towards establishing the hydrogen economy.However,there are few catalysts,except for noble metals,that can meet all the requirements.Recently,two-dimensional(2D)transition metal carbon/nitride(MXene)materials have shown excellent performance in catalysis,and have attracted wide attention from researchers.In this study,the effectiveness of non-metal element(B,C,N,P,and S)-doped Ti_(3)C_(2)O_(2)MXene in the electrocatalytic hydrogen evolution reaction was investigated using density functional theory(DFT)calculations.Non-metal atoms as elec-tron donors can provide additional electrons to the O functional group on the catalyst surface,thereby reducing charge transfer from H to O and the interaction between H and O.The Gibbs free energy(ΔG H)of non-metal element-doped Ti_(3)C_(2)O_(2)is closer to 0 than that of pristine Ti_(3)C_(2)O_(2),demonstrating better hydrogen evolution performance.Furthermore,in the hydrogen evolution path,the desorption process is more inclined to the Hey-rovsky mechanism,and doping greatly reduces the energy barrier of the reaction,thereby improving the catalytic efficiency.The present results prove that doping with non-metallic elements is an effective means of improving the catalytic activity of Ti_(3)C_(2)O_(2)for hydrogen evolution.展开更多
Hydrogen,a clean and versatile energy carrier,has gained significant attention as a potential solution for addressing the challenges of climate change and energy sustainability.Efficient hydrogen production relies hea...Hydrogen,a clean and versatile energy carrier,has gained significant attention as a potential solution for addressing the challenges of climate change and energy sustainability.Efficient hydrogen production relies heavily on the development of advanced materials that enable cost-effective and sustainable methods.This review article presents a comprehensive overview of cutting-edge materials used for hydrogen production,covering both traditional and emerging technologies.This article begins by briefly introducing the importance of hydrogen as a clean energy carrier and various methods used for hydrogen production.This emphasizes the critical role of these materials in enabling efficient hydrogen generation.Traditional methods,such as steam methane reforming,coal gasification,biomass gasification,and water electrolysis,are discussed,highlighting the materials used and their advantages and limitations.This review then focuses on emerging technologies that have shown promise for achieving efficient hydrogen production.Photocatalytic water splitting is explored with an emphasis on recent advancements in semiconductor-based photocatalysts and nanostructured materials for enhanced photocatalysis.Solid oxide electrolysis cells(SOEC)are examined,discussing high-temperature electrolysis materials and advancements in electrolytes and electrode materials.Biological hydrogen production and chemical looping are also discussed,highlighting the use of microorganisms,bioengineered systems,metal oxides as oxygen carriers,and catalysts for improved hydrogen generation.Advanced characterization techniques,including X-ray diffraction,spectroscopy,scanning electron microscopy,transmission electron microscopy,X-ray photoelectron spectroscopy,Auger electron spectroscopy,thermogravimetric analysis,and differential scanning calorimetry,have been used to gain insight into the properties and performances of materials.This review concludes by addressing the challenges and prospects in the field of hydrogen production materials.This highlights the importance of the durability,stability,cost-effectiveness,scalability,and integration of materials into large-scale hydrogen pchiroduction systems.This article also discusses the emerging trends and potential breakthroughs that could shape the future of hydrogen production.展开更多
With the depletion of fossil fuels and environmental pollution, energy storage and conversion have become the focus of current research. Water splitting and fuel cell technologies have made outstanding contributions t...With the depletion of fossil fuels and environmental pollution, energy storage and conversion have become the focus of current research. Water splitting and fuel cell technologies have made outstanding contributions to energy conversion. However, the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) have slow kinetics, which limit the capacity of fuel cells. It is of great significance to develop catalysts for the OER and ORR and continuously improve their catalytic performance. Many studies have shown that intrinsic defects, especially vacancies (anion and cation vacancies), can effectively improve the efficiency of electrochemical energy storage and conversion. The introduction of intrinsic defects can generally expose more active sites, enhance conductivity, adjust the electronic state, and promote ion diffusion, thereby enhancing the catalytic performance. This review comprehensively summarizes the latest developments regarding the effects of intrinsic defects on the performance of non-noble metal electrocatalysts. According to the type of intrinsic defect, this article reviews in detail the regulation mechanism, preparation methods and advanced characterization techniques of intrinsic defects in different materials (oxides, non-oxides, etc.). Then, the current difficulties and future development of intrinsic defect regulation are analyzed and discussed thoroughly. Finally, the prospect of intrinsic defects in the field of electrochemical energy storage is further explored.展开更多
In the present study,we calculated the elastic,mechanical,and thermo-physical properties of Zirconium Nitride(ZrN)/Magnesium Oxide(MgO)(001)nanostructures in the temperature range of 50∼300 K using higher-order elast...In the present study,we calculated the elastic,mechanical,and thermo-physical properties of Zirconium Nitride(ZrN)/Magnesium Oxide(MgO)(001)nanostructures in the temperature range of 50∼300 K using higher-order elastic constants.With two fundamental factors,nearest-neighbor distance and hardness parameter,in this tem-perature range,the second-and third-order elastic constants(SOECs and TOECs)are estimated using the Coulomb&Born-Mayer potential.The computed values of SOECs have been used to calculate Young’s modulus,thermal conductivity,Zener anisotropy,bulk modulus,thermal energy density,shear modulus,and Poisson’s ratio to as-sess the thermal and mechanical properties of the ZrN/MgO(001)nanostructured layer.Additionally,SOECs are used to calculate the wave velocities for shear as well as longitudinal modes of propagation along crystalline orientations<100>,<110>,and<111>in these temperature ranges.The temperature-dependent Debye average velocity,hardness,melting temperature,and ultrasonic Grüneisen parameters(UGPs)were evaluated.The frac-ture/toughness(B/G)ratio in the current investigation was greater than 1.75,indicating that the ZrN/MgO(001)nanostructured layer was ductile in this temperature range.The selected materials fully satisfied the Born me-chanical stability requirement.At this ambient temperature,it has been computed how long thermal relaxation takes to complete and how ultrasonic waves are attenuated by thermo-elastic relaxation and phonon-phonon interaction mechanisms.These results,in combination with other well-known physical properties,can be applied to the non-destructive testing of materials for various industrial applications such as microelectronic devices,optical coatings,batteries,and solar cells.展开更多
Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,th...Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,the potential of plenty of transition metals(TMs)anchored on phthalocyanine(TM-Pc)(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Re,Os,Ir,and Pt)as electrocatalysts for the ORR/OER was sys-tematically explored through synthetic density functional theory(DFT)computations.These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate.Interestingly,the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunc-tional electrocatalyst for ORR/OER due to its ultralow overpotentials(𝜂ORR=0.46 V and𝜂OER=0.23 V),which can be reasonably explained by energetic and electronic descriptors.The present findings not only expand the database of single-atom catalysts(SACs),but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.展开更多
Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions;however,significant challenges hinder the development of appropriate catalysts.In this study,base...Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions;however,significant challenges hinder the development of appropriate catalysts.In this study,based on first-principles calculations,we demonstrate that a single Fe atom supported on anatase TiO_(2)(001)provides double active sites(Fe and Ti_(5C))to activate gas-phase O_(2)and form O-assisted intermediates.The triple state Fe-O/TiO_(2)(001)system exhibited better activity for methane activation(ΔG max=1.02 eV).Our findings offer new insights into the design of non-noble-3 d transition metal single-atom catalysts on TiO_(2)(001)for partial methane oxidation via an inexpensive O_(2)oxidant under mild reaction conditions.展开更多
The biological properties of therapeutic peptides,such as their pharmacokinetics and pharmacodynamics,are correlated with their structure and aggregation properties.Herein,we studied the aggregation properties of a th...The biological properties of therapeutic peptides,such as their pharmacokinetics and pharmacodynamics,are correlated with their structure and aggregation properties.Herein,we studied the aggregation properties of a therapeutic peptide(CIGB-814),currently in phase 2 clinical trial,for the treatment of rheumatoid arthritis over a wide range of concentrations(μM-mM).We applied spectroscopic techniques(fluorescence,circular dichro-ism,resonance,and dynamic light scattering),atomic force microscopy,and molecular dynamics simulations to determine the aggregation mechanism of CIGB-814.We found that the hierarchical aggregation of CIGB-814 at micromolar concentrations was initiated by the formation of peptide oligomers.Subsequently,the peptide oligomers trigger the nucleation and growth of peptide nanostructures(cac=123μM),ultimately leading to the fibrillization of CIGB-814(cac’=508μM).These results pave the way for a deeper understanding of the CIGB-814 therapeutic activity and may give important insights on its pharmacokinetics.展开更多
Cobalt sulfides are considered as promising candidates for lithium-ion battery(LIB)anode materials with high energy densities.Their energy storage mechanism is widely understood to involve the traditional intercalatio...Cobalt sulfides are considered as promising candidates for lithium-ion battery(LIB)anode materials with high energy densities.Their energy storage mechanism is widely understood to involve the traditional intercalation and conversion reaction.However,these conventional mechanisms are unable to explain the storage capacities of certain materials which exceed the theoretical limit.Here,utilizing advanced in situ magnetometry to detect the magnetization evolution of Co_(1-x) S LIBs in real time,it is demonstrated that the Co-catalytic lithium storage process and interfacial space charge storage mechanism are strongly related to the additional capacity of cobalt sulfides.During discharge,a Co/Li_(2) S interface is formed,wherein the Co nanoparticles and Li_(2) S could store a large amount of polarized electrons Li^(+),respectively.Subsequently,the electrons stored in Co are transferred to the polymeric film,forming radical anions and contributing extra capacity.These findings reveal the charge storage mechanisms of transition metal sulfides and highlight the critical role of magnetic testing in the investigation of energy storage mechanisms.展开更多
Despite tremendous advances in gas therapy,there are major concerns about the inevitable concentration of toxicity and the ability to perform real-time tracking of drug delivery.Second near-infrared(NIR-Ⅱ)window abso...Despite tremendous advances in gas therapy,there are major concerns about the inevitable concentration of toxicity and the ability to perform real-time tracking of drug delivery.Second near-infrared(NIR-Ⅱ)window absorbing nanoplatforms hold great promise for precision medicine because of their excellent tissue penetration of light and non-invasive nature.In this study,we engineered an NIR-Ⅱlaser-activated theranostic agent(named CP-bF@PEG)that was composed of amphiphilic polymers(Pluronic F127,with polyethylene glycol,PEG,moieties)coated with an NIR-Ⅱ-absorbing conjugated polymer(PTTBBT,CP)and nitric oxide(NO)donor(benzofuroxan,bF),which served as an NIR-Ⅱphotothermal inducer and NO nanogenerator.Under deep tissue penetration of NIR-Ⅱlaser irradiation,CP-bF@PEG was found to possess fluorescence imaging ability to accurately identify tumor and excellent photothermal effect.Moreover,CP-bF@PEG could generate NO via glutathione activation in the tumor microenvironment in a controllable manner.This NIR-Ⅱ-absorbing polymer for high-contrast NIR-Ⅱfluorescence imaging-guided precision photothermal therapy achieved synergistic effects with NO therapy,as evidenced by pronounced tumor therapeutic efficacy and few side effects.This nanotheranostic agent is a highly promising candidate for high-contrast NIR-Ⅱimaging-guided precision photothermal therapy combined with gas therapy against cancer.展开更多
Engineering of carbon/metal nanocomposites with small metal particles is promising for the development of alloy-type anodes.Herein,an Sb@C composite was developed from a commercial potassium antimony tartrate precurso...Engineering of carbon/metal nanocomposites with small metal particles is promising for the development of alloy-type anodes.Herein,an Sb@C composite was developed from a commercial potassium antimony tartrate precursor using a scalable pyrolysis method.Ultrafine Sb nanoparticles are confined within a porous carbon framework,which substantially facilitates the diffusion of Na-ion/electrons and effectively alleviates the charg-ing/discharging induced volume change.The obtained Sb@C material displays excellent electrochemical perfor-mance for Na^(+) storage.The Na^(+) diffusion behavior of Sb@C was comprehensively investigated using various methods,and its gas evolution during the discharge/charge was monitored via online mass spectrometry.Then,Sb@C was assembled into full cells.During discharge/charge processes,the Na_(3)V_(2)(PO_(4))_(2)F_(3)/Sb@C full cells de-livered a competitive working voltage of 2.95 V and a capacity retention of 93.4%(50 cycles@0.2 A g^(−1)).Considering its facile preparation method from a commercial precursor,the Sb@C composite can potentially realize a large-scale application of sodium-ion batteries.展开更多
Self-assembly has been extensively studied in chemistry,physics,biology,and materials engineering and has become an important“bottom-up”approach in creating intriguing structures for different applications.Using dis...Self-assembly has been extensively studied in chemistry,physics,biology,and materials engineering and has become an important“bottom-up”approach in creating intriguing structures for different applications.Using dissipative self-assembly to construct fuel-dependent,energy-consuming,and dynamic nonequilibrium systems is important for developing intelligent life-like materials.Furthermore,dissipative self-assembly has become a research hotspot in materials chemistry,biomedical science,environmental chemistry,and physical chemistry.An in-depth understanding of the process and mechanism provides useful insights to the researchers for devel-oping materials using dissipative self-assembly and also helps guide future innovation in material fabrication.This critical review comprehensively analyzes various chemical fuel input and energy consumption mechanisms,supported by numerous illustrative examples.Versatile transient assemblies,including gels,vesicles,micelles,and nanoparticle aggregates,have been systematically studied in our and other laboratories.The relationship between the molecular structure of precursors and temporal assemblies in dissipative self-assemblies is discussed from the perspective of physical chemistry.Using dissipative self-assembly methods to construct functional assemblies provides important implications for constructing high-energy,nonequilibrium,and intelligent functional materials.展开更多
Sodium ion batteries(SIBs)have been widely studied because of their low cost,low standard redox potential,and abundant sodium availability.However,the structural rupture during the Na+insertion/extraction processes an...Sodium ion batteries(SIBs)have been widely studied because of their low cost,low standard redox potential,and abundant sodium availability.However,the structural rupture during the Na+insertion/extraction processes and the poor conductivity of the anode material limit its cycling stability and rate capability.Herein,SnSe@C was prepared by high-temperature annealing with dopamine hydrochloride as the carbon source,while SnSe was prepared by a protein reduction method.The carbon layer not only works as a protective layer to limit the volume expansion of SnSe and reduce the dissolution of Na 2 Se and poly-selenides generated during the discharge process in the electrolyte,but also as a conductive matrix to expedite electron transfer,thereby boosting the cycling stability and rate capability of SnSe@C.Benefiting from the above advantages,SnSe@C exhibits a specific capacity of 211.3 mAh g^(−1) at 0.1 A g^(−1) after 110 cycles and outstanging rate capability(210.1 mAh g^(−1) at 5.0 A g^(−1) and capacity retention rate of 63.2%from 0.1 to 1.0 A g^(−1)).This study not only proposes an idea for promoting the cycling stability and rate capability of SnSe,but also paves the way for providing anodic materials with a stable structure for SIBs.展开更多
Gas sensors play a vital role in monitoring environmental pollution for human health,safety,and the detection of various gasses in the environment.Nanostructured metal oxide thin films have been widely used in sensor ...Gas sensors play a vital role in monitoring environmental pollution for human health,safety,and the detection of various gasses in the environment.Nanostructured metal oxide thin films have been widely used in sensor applications owing to their unique properties.In this study,pure and gold(Au)doped nanostructured tungsten trioxide(WO_(3))films were deposited on glass substrates by electron beam evaporation at room temperature.The microstructure of the WO_(3) films changed from nanoflakes to nanorods upon variation of the wt%of Au.The sensing properties of WO_(3) based nanostructure films were measured using a computer-controlled system.The gas sensing results showed that the Au-doped WO_(3) films exhibited a higher sensitivity than the undoped films.The 15 wt%Au-doped WO_(3) nanostructure films showed high sensitivity towards ethanol and the response(sensitivity)value was 89.The response and recovery times for 15 wt%Au-doped WO_(3) were 8 and 10 s,respectively.展开更多
Developing highly efficient catalyst for the hydrogen evolution reaction(HER)and understanding their mecha-nism is crucial for establishing the hydrogen economy.Carbon-based materials are particularly attractive as HE...Developing highly efficient catalyst for the hydrogen evolution reaction(HER)and understanding their mecha-nism is crucial for establishing the hydrogen economy.Carbon-based materials are particularly attractive as HER catalysts because of their abundance and morphological variety.Herein,using density functional theory(DFT)calculations,we propose for the first time a virtual interface consisting of sp^(2) and sp^(3) orbitals of carbon,for acti-vating the intrinsically inert low-dimensional carbon toward the HER.This hybrid orbital interface is generated by pre-adsorbed hydrogen introduced by the partial hydrogenation of these low-dimensional carbon materials(C_(60),carbon nanotubes and graphene).The pre-adsorbed hydrogen can activate adjacent carbon atoms to become active sites for the HER.The best performance among these sites is comparable to that of the commercial Pt/C catalyst.Given that the partial hydrogenation of low-dimensional carbon has been experimentally realized,our work provides a simple yet novel concept for HER catalyst design.展开更多
Zwitterionic polymers have attracted research attention in recent years owing to their unique molecular struc-tures.In the same repeat unit,positive and negative charges are simultaneously located on a pair of cationi...Zwitterionic polymers have attracted research attention in recent years owing to their unique molecular struc-tures.In the same repeat unit,positive and negative charges are simultaneously located on a pair of cationic and anionic groups;therefore,zwitterionic polymers have a large dipole moment and numerous charged groups.Al-though the molecular chain of the zwitterionic polymer can be maintained in an electrically neutral state overall,the coexistence of the oppositely charged groups confers extremely high polarity and excellent hydrophilicity to the polymer.At the same time,the electricality of the polymer can be further regulated by the environmental pH and salt ions,which greatly broadens the scope of applications in different fields.This review introduces various structures of zwitterionic polymers and analyzes the reasons why zwitterionic polymers exhibit pH responsive-ness,anti-polyelectrolyte effects,and superior electrical conductivity.The application fields are also summarized by generalizing the research status of zwitterionic polymers,including applications in antifouling coatings,drug delivery,wastewater treatment,and sensors,etc.展开更多
The development of MXene-based heterostructures for electrocatalysis has garnered significant attention owing to their potential as high-performance catalysts that play a pivotal role in hydrogen energy.Herein,we pres...The development of MXene-based heterostructures for electrocatalysis has garnered significant attention owing to their potential as high-performance catalysts that play a pivotal role in hydrogen energy.Herein,we present a multistep strategy for the synthesis of a Ti_(3)C_(2) MXene ribbon/NiFePx@graphitic N-doped carbon(NC)heterostructure that enables the formation of three-dimensional(3D)Ti_(3)C_(2) MXene ribbon networks and bimetallic phosphide nanoarrays.With the assistance of HF etching and KOH shearing,the MXene sheets were successfully transformed into 3D MXene networks with interlaced MXene ribbons.Notably,a hydrothermal method,ion exchange route,and phosphorization process were used to anchor NiFeP_(x)@NC nanocubes derived from Ni(OH)_(2)/NiFe-based Prussian blue(NiFe-PB)onto the MXene ribbon network.The resulting MXene ribbon/NiFeP_(x)@NC heterostructure demonstrated enhanced oxygen evolution reaction(OER)activity,characterized by a low overpotential(164 mV at a current density of 10 mA cm^(-2))and a low Tafel slope(45 mV dec^(-1)).At the same time,the MXene ribbons/NiFeP_(x)@NC heterostructure exhibited outstanding long-term stability,with a 12 mV potential decay after 5000 cyclic voltammetry(CV)cycles.This study provides a robust pathway for the design of efficient MXene-based heterostructured electrocatalysts for water splitting.展开更多
Characteristic construction is an important part of material data analysis.In the big data environment,the de-velopment of material data science will have implications for multidimensional data analysis methods.Among ...Characteristic construction is an important part of material data analysis.In the big data environment,the de-velopment of material data science will have implications for multidimensional data analysis methods.Among these,the machine learning method for multidimensional data models can be widely applied to material data types,including element ratios,atomic compositions,electronic arrangements,molecular structures,and energy distributions.For high-throughput computing materials,it is recommended in material data science to judge and extract the main characteristics influencing material properties and predict novel functional materials us-ing the discovered laws.Consequently,we considere the characteristic construction,learning prediction,feature extraction,and high-order analysis of computational materials as the main research purposes,and construct a composite analysis model of the material system by combining data preprocessing,data mining,data evaluation,and knowledge representation as the main steps of data analysis.This demonstrates that a method to comprehen-sively judge the properties of materials by constructing the characteristics of materials in different dimensions is essential.展开更多
基金This work was supported by the National Key Research and Devel-opment Program of China(2017YFA0303800 and 2016YFA0301102)the National Natural Science Fund for Distinguished Young Scholar(11925403)+2 种基金the National Natural Science Foundation of China(11974193,11904181,11904183,91856101,and 11774186)Natu-ral Science Foundation of Tianjin for Distinguished Young Scientists(18JCJQJC45700)and the China Postdoctoral Science Foundation(2018M640224 and 2021M690084).
文摘Metasurfaces,whose electromagnetic(EM)responses can be artificially designed,are two-dimensional arrays composed of subwavelength nanostructures.Accompanied by various fascinating developments in the past decade,metasurfaces have been proved as a powerful platform for the implementation of EM wave manipula-tion.However,the planar monoatomic metasurfaces widely used in previous works have limited design freedoms,resulting in some disadvantages for the realization of high-performance and new functional EM wave control.The latest developments show that few-layer metasurfaces and polyatomic metasurfaces are good alternatives to overcome the drawbacks of planar monoatomic metasurfaces and realize high-efficient,multi-band and broad-band EM functionalities.They provide additional degrees of design freedom via introducing multilayer layouts or combining multiple meta-atoms into a unit cell respectively.Here,recent advances of few-layer and polyatomic metasurfaces are reviewed.The design strategies,EM properties and main advantages of few-layer metasurfaces and polyatomic metasurfaces are overviewed firstly.Then,few-layer metasurfaces and polyatomic metasurfaces in recent progress for EM wave manipulation are classified and discussed from the viewpoint of their design strategy.At last,an outlook on future development trends and potential applications in these fast-developing research areas is presented.
文摘The synthesis of materials has been an important task throughout human history,and the ability to perform successful and efficient syntheses has been a factor in industrial revolutions and societal development.Recently,the rapid development of sophisticated techniques such as flow synthesis methods,artificial intelligence,infor-mation technology,and robotics,has facilitated the autonomous synthesis of chemicals with minimal effort and at little cost to the economy.This trend has influenced recent materials research and could potentially reduce the time from discovery of materials to their commercialization.In this short review,we focus on the autonomous synthesis of materials.We first discuss how autonomous synthesis could change materials research.Then,we provide some examples of autonomous syntheses in flow reactors.Finally,we present examples of autonomous syntheses using non-flow methods.
基金supported by the Hong Kong Re-search Grant Council(RGC)General Research Fund(GRF)CityU 11305419 and CityU 11306920the General Program of Sci-ence and Technology Innovation Committee of Shenzhen Municipality JCYJ20190808181805621.
文摘Cuprous oxide is a potential photocatalyst for the reduction of CO_(2).However,its high rate of charge recombina-tion and low ability to adsorb CO_(2) limit its activity,particularly when gaseous CO_(2) was used.Herein,a Cu-based metal-organic framework(Cu-MOF-74)with high CO_(2) adsorption is coated onto Cu_(2) O nanowires by a topotactic transformation method.The optimized Cu_(2) O@Cu-MOF-74 composite thin film showed a CH 4 evolution rate 4.5 times higher than that of bare Cu_(2) O under visible light illumination(>420 nm),with water vapor as the electron donor.Analysis results of electrochemical impedance spectroscopy,transient photocurrent measurements,and fluorescence spectroscopy collectively suggest that the decoration of Cu_(2) O with Cu-MOF-74 facilitates electron extraction from excited Cu_(2) O,thereby inducing long-lived photocharges for the reduction of CO_(2).This study provides insights into the modification of transition metal oxides for application in photocatalysis by coating the surface with metal-organic frameworks.
基金support from the Nature Science Founda-tion of Shandong Province(Grant No:ZR2019BEM019)and the Future Plans of Young Scholars at Shandong University.
文摘Developing highly conductive,stable,and active hydrogen evolution reaction(HER)catalysts is a critical step towards establishing the hydrogen economy.However,there are few catalysts,except for noble metals,that can meet all the requirements.Recently,two-dimensional(2D)transition metal carbon/nitride(MXene)materials have shown excellent performance in catalysis,and have attracted wide attention from researchers.In this study,the effectiveness of non-metal element(B,C,N,P,and S)-doped Ti_(3)C_(2)O_(2)MXene in the electrocatalytic hydrogen evolution reaction was investigated using density functional theory(DFT)calculations.Non-metal atoms as elec-tron donors can provide additional electrons to the O functional group on the catalyst surface,thereby reducing charge transfer from H to O and the interaction between H and O.The Gibbs free energy(ΔG H)of non-metal element-doped Ti_(3)C_(2)O_(2)is closer to 0 than that of pristine Ti_(3)C_(2)O_(2),demonstrating better hydrogen evolution performance.Furthermore,in the hydrogen evolution path,the desorption process is more inclined to the Hey-rovsky mechanism,and doping greatly reduces the energy barrier of the reaction,thereby improving the catalytic efficiency.The present results prove that doping with non-metallic elements is an effective means of improving the catalytic activity of Ti_(3)C_(2)O_(2)for hydrogen evolution.
文摘Hydrogen,a clean and versatile energy carrier,has gained significant attention as a potential solution for addressing the challenges of climate change and energy sustainability.Efficient hydrogen production relies heavily on the development of advanced materials that enable cost-effective and sustainable methods.This review article presents a comprehensive overview of cutting-edge materials used for hydrogen production,covering both traditional and emerging technologies.This article begins by briefly introducing the importance of hydrogen as a clean energy carrier and various methods used for hydrogen production.This emphasizes the critical role of these materials in enabling efficient hydrogen generation.Traditional methods,such as steam methane reforming,coal gasification,biomass gasification,and water electrolysis,are discussed,highlighting the materials used and their advantages and limitations.This review then focuses on emerging technologies that have shown promise for achieving efficient hydrogen production.Photocatalytic water splitting is explored with an emphasis on recent advancements in semiconductor-based photocatalysts and nanostructured materials for enhanced photocatalysis.Solid oxide electrolysis cells(SOEC)are examined,discussing high-temperature electrolysis materials and advancements in electrolytes and electrode materials.Biological hydrogen production and chemical looping are also discussed,highlighting the use of microorganisms,bioengineered systems,metal oxides as oxygen carriers,and catalysts for improved hydrogen generation.Advanced characterization techniques,including X-ray diffraction,spectroscopy,scanning electron microscopy,transmission electron microscopy,X-ray photoelectron spectroscopy,Auger electron spectroscopy,thermogravimetric analysis,and differential scanning calorimetry,have been used to gain insight into the properties and performances of materials.This review concludes by addressing the challenges and prospects in the field of hydrogen production materials.This highlights the importance of the durability,stability,cost-effectiveness,scalability,and integration of materials into large-scale hydrogen pchiroduction systems.This article also discusses the emerging trends and potential breakthroughs that could shape the future of hydrogen production.
基金This work was financially supported by the National Natu-ral Science Foundation of China(12025503,U1867215,11875211,U1932134,12105208)Hubei Provincial Natural Science Foundation(2019CFA036)+1 种基金the Fundamental Research Funds for the Central Universities(2042021kf0068)China Postdoctoral Science Foundation(No.2020M682469).
文摘With the depletion of fossil fuels and environmental pollution, energy storage and conversion have become the focus of current research. Water splitting and fuel cell technologies have made outstanding contributions to energy conversion. However, the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) have slow kinetics, which limit the capacity of fuel cells. It is of great significance to develop catalysts for the OER and ORR and continuously improve their catalytic performance. Many studies have shown that intrinsic defects, especially vacancies (anion and cation vacancies), can effectively improve the efficiency of electrochemical energy storage and conversion. The introduction of intrinsic defects can generally expose more active sites, enhance conductivity, adjust the electronic state, and promote ion diffusion, thereby enhancing the catalytic performance. This review comprehensively summarizes the latest developments regarding the effects of intrinsic defects on the performance of non-noble metal electrocatalysts. According to the type of intrinsic defect, this article reviews in detail the regulation mechanism, preparation methods and advanced characterization techniques of intrinsic defects in different materials (oxides, non-oxides, etc.). Then, the current difficulties and future development of intrinsic defect regulation are analyzed and discussed thoroughly. Finally, the prospect of intrinsic defects in the field of electrochemical energy storage is further explored.
文摘In the present study,we calculated the elastic,mechanical,and thermo-physical properties of Zirconium Nitride(ZrN)/Magnesium Oxide(MgO)(001)nanostructures in the temperature range of 50∼300 K using higher-order elastic constants.With two fundamental factors,nearest-neighbor distance and hardness parameter,in this tem-perature range,the second-and third-order elastic constants(SOECs and TOECs)are estimated using the Coulomb&Born-Mayer potential.The computed values of SOECs have been used to calculate Young’s modulus,thermal conductivity,Zener anisotropy,bulk modulus,thermal energy density,shear modulus,and Poisson’s ratio to as-sess the thermal and mechanical properties of the ZrN/MgO(001)nanostructured layer.Additionally,SOECs are used to calculate the wave velocities for shear as well as longitudinal modes of propagation along crystalline orientations<100>,<110>,and<111>in these temperature ranges.The temperature-dependent Debye average velocity,hardness,melting temperature,and ultrasonic Grüneisen parameters(UGPs)were evaluated.The frac-ture/toughness(B/G)ratio in the current investigation was greater than 1.75,indicating that the ZrN/MgO(001)nanostructured layer was ductile in this temperature range.The selected materials fully satisfied the Born me-chanical stability requirement.At this ambient temperature,it has been computed how long thermal relaxation takes to complete and how ultrasonic waves are attenuated by thermo-elastic relaxation and phonon-phonon interaction mechanisms.These results,in combination with other well-known physical properties,can be applied to the non-destructive testing of materials for various industrial applications such as microelectronic devices,optical coatings,batteries,and solar cells.
基金This work was financially supported by the Natural Science Funds(NSF)for Distinguished Young Scholars of the Heilongjiang Province(No.JC2018004)Project of Talent Recruitment of GDUPT(2019rc052 and 2019rc054).
文摘Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,the potential of plenty of transition metals(TMs)anchored on phthalocyanine(TM-Pc)(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Re,Os,Ir,and Pt)as electrocatalysts for the ORR/OER was sys-tematically explored through synthetic density functional theory(DFT)computations.These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate.Interestingly,the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunc-tional electrocatalyst for ORR/OER due to its ultralow overpotentials(𝜂ORR=0.46 V and𝜂OER=0.23 V),which can be reasonably explained by energetic and electronic descriptors.The present findings not only expand the database of single-atom catalysts(SACs),but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.
基金the Guangdong Innovation Research Team for Higher Education(2017KCXTD030)High-level Talents Project of Dongguan University of Technology(KCYKYQD2017017)+2 种基金Research Center of New Energy Materials(KCYCXPT2017005)Engineering Research Center of Non-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(2016GCZX009)Guangdong Basic and Ap-plied Basic Research Foundation(2021A1515110702).
文摘Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions;however,significant challenges hinder the development of appropriate catalysts.In this study,based on first-principles calculations,we demonstrate that a single Fe atom supported on anatase TiO_(2)(001)provides double active sites(Fe and Ti_(5C))to activate gas-phase O_(2)and form O-assisted intermediates.The triple state Fe-O/TiO_(2)(001)system exhibited better activity for methane activation(ΔG max=1.02 eV).Our findings offer new insights into the design of non-noble-3 d transition metal single-atom catalysts on TiO_(2)(001)for partial methane oxidation via an inexpensive O_(2)oxidant under mild reaction conditions.
基金This project received funding from the European Union Horizon 2020 Research and Innovation Program under the Marie Skłodowska-Curie grant agreement no.872233(“PEPSA-MATE”).GB acknowledges CINECA and the EU-PRACE program for the CPU time.FC acknowledges the funding received as an award of an RMIT senior vice chancellor fel-lowship.
文摘The biological properties of therapeutic peptides,such as their pharmacokinetics and pharmacodynamics,are correlated with their structure and aggregation properties.Herein,we studied the aggregation properties of a therapeutic peptide(CIGB-814),currently in phase 2 clinical trial,for the treatment of rheumatoid arthritis over a wide range of concentrations(μM-mM).We applied spectroscopic techniques(fluorescence,circular dichro-ism,resonance,and dynamic light scattering),atomic force microscopy,and molecular dynamics simulations to determine the aggregation mechanism of CIGB-814.We found that the hierarchical aggregation of CIGB-814 at micromolar concentrations was initiated by the formation of peptide oligomers.Subsequently,the peptide oligomers trigger the nucleation and growth of peptide nanostructures(cac=123μM),ultimately leading to the fibrillization of CIGB-814(cac’=508μM).These results pave the way for a deeper understanding of the CIGB-814 therapeutic activity and may give important insights on its pharmacokinetics.
基金supported partly by the National Natural Science Foundation of China(22179066)the Natural Science Foundation of Shandong Province(ZR2020MA073).
文摘Cobalt sulfides are considered as promising candidates for lithium-ion battery(LIB)anode materials with high energy densities.Their energy storage mechanism is widely understood to involve the traditional intercalation and conversion reaction.However,these conventional mechanisms are unable to explain the storage capacities of certain materials which exceed the theoretical limit.Here,utilizing advanced in situ magnetometry to detect the magnetization evolution of Co_(1-x) S LIBs in real time,it is demonstrated that the Co-catalytic lithium storage process and interfacial space charge storage mechanism are strongly related to the additional capacity of cobalt sulfides.During discharge,a Co/Li_(2) S interface is formed,wherein the Co nanoparticles and Li_(2) S could store a large amount of polarized electrons Li^(+),respectively.Subsequently,the electrons stored in Co are transferred to the polymeric film,forming radical anions and contributing extra capacity.These findings reveal the charge storage mechanisms of transition metal sulfides and highlight the critical role of magnetic testing in the investigation of energy storage mechanisms.
基金J.L.and L.X.contributed equally to this work.This work was sup-ported by the Faculty of Health Sciences,University of Macao,the Start-up Research Grant(SRG)of University of Macao(File No.SRG2018-00130-FHS)the Science and Technology Development Fund,Macao SAR(File Nos.0109/2018/A3 and 0011/2019/AKP)+1 种基金Shenzhen Science and Technology Innovation Commission,Shenzhen-Hong Kong-Macao Science and Technology Plan C,No.SGDX20201103093600004)The authors thank the Animal Research Core and Biological Imaging and Stem Cell Core in the Faculty of Health Sciences,University of Macao.The animal experimental procedures were conducted following an es-tablished protocol(UMARE-030-2018)that had previously been ap-proved by the University of Macao Animal Ethics Committee.
文摘Despite tremendous advances in gas therapy,there are major concerns about the inevitable concentration of toxicity and the ability to perform real-time tracking of drug delivery.Second near-infrared(NIR-Ⅱ)window absorbing nanoplatforms hold great promise for precision medicine because of their excellent tissue penetration of light and non-invasive nature.In this study,we engineered an NIR-Ⅱlaser-activated theranostic agent(named CP-bF@PEG)that was composed of amphiphilic polymers(Pluronic F127,with polyethylene glycol,PEG,moieties)coated with an NIR-Ⅱ-absorbing conjugated polymer(PTTBBT,CP)and nitric oxide(NO)donor(benzofuroxan,bF),which served as an NIR-Ⅱphotothermal inducer and NO nanogenerator.Under deep tissue penetration of NIR-Ⅱlaser irradiation,CP-bF@PEG was found to possess fluorescence imaging ability to accurately identify tumor and excellent photothermal effect.Moreover,CP-bF@PEG could generate NO via glutathione activation in the tumor microenvironment in a controllable manner.This NIR-Ⅱ-absorbing polymer for high-contrast NIR-Ⅱfluorescence imaging-guided precision photothermal therapy achieved synergistic effects with NO therapy,as evidenced by pronounced tumor therapeutic efficacy and few side effects.This nanotheranostic agent is a highly promising candidate for high-contrast NIR-Ⅱimaging-guided precision photothermal therapy combined with gas therapy against cancer.
基金Taishan Scholar Founda-tion of Shandong Province and Jinan Science and Technology Bureau(2019GXRC001).
文摘Engineering of carbon/metal nanocomposites with small metal particles is promising for the development of alloy-type anodes.Herein,an Sb@C composite was developed from a commercial potassium antimony tartrate precursor using a scalable pyrolysis method.Ultrafine Sb nanoparticles are confined within a porous carbon framework,which substantially facilitates the diffusion of Na-ion/electrons and effectively alleviates the charg-ing/discharging induced volume change.The obtained Sb@C material displays excellent electrochemical perfor-mance for Na^(+) storage.The Na^(+) diffusion behavior of Sb@C was comprehensively investigated using various methods,and its gas evolution during the discharge/charge was monitored via online mass spectrometry.Then,Sb@C was assembled into full cells.During discharge/charge processes,the Na_(3)V_(2)(PO_(4))_(2)F_(3)/Sb@C full cells de-livered a competitive working voltage of 2.95 V and a capacity retention of 93.4%(50 cycles@0.2 A g^(−1)).Considering its facile preparation method from a commercial precursor,the Sb@C composite can potentially realize a large-scale application of sodium-ion batteries.
基金the National Natural Science Foundation of China(Grant Nos.22032003 and 22072073).
文摘Self-assembly has been extensively studied in chemistry,physics,biology,and materials engineering and has become an important“bottom-up”approach in creating intriguing structures for different applications.Using dissipative self-assembly to construct fuel-dependent,energy-consuming,and dynamic nonequilibrium systems is important for developing intelligent life-like materials.Furthermore,dissipative self-assembly has become a research hotspot in materials chemistry,biomedical science,environmental chemistry,and physical chemistry.An in-depth understanding of the process and mechanism provides useful insights to the researchers for devel-oping materials using dissipative self-assembly and also helps guide future innovation in material fabrication.This critical review comprehensively analyzes various chemical fuel input and energy consumption mechanisms,supported by numerous illustrative examples.Versatile transient assemblies,including gels,vesicles,micelles,and nanoparticle aggregates,have been systematically studied in our and other laboratories.The relationship between the molecular structure of precursors and temporal assemblies in dissipative self-assemblies is discussed from the perspective of physical chemistry.Using dissipative self-assembly methods to construct functional assemblies provides important implications for constructing high-energy,nonequilibrium,and intelligent functional materials.
基金supported by the National Natural Science Founda-tion of China(No.52062030)Applied Basic Research of Qinghai Province(2021-ZJ-737).
文摘Sodium ion batteries(SIBs)have been widely studied because of their low cost,low standard redox potential,and abundant sodium availability.However,the structural rupture during the Na+insertion/extraction processes and the poor conductivity of the anode material limit its cycling stability and rate capability.Herein,SnSe@C was prepared by high-temperature annealing with dopamine hydrochloride as the carbon source,while SnSe was prepared by a protein reduction method.The carbon layer not only works as a protective layer to limit the volume expansion of SnSe and reduce the dissolution of Na 2 Se and poly-selenides generated during the discharge process in the electrolyte,but also as a conductive matrix to expedite electron transfer,thereby boosting the cycling stability and rate capability of SnSe@C.Benefiting from the above advantages,SnSe@C exhibits a specific capacity of 211.3 mAh g^(−1) at 0.1 A g^(−1) after 110 cycles and outstanging rate capability(210.1 mAh g^(−1) at 5.0 A g^(−1) and capacity retention rate of 63.2%from 0.1 to 1.0 A g^(−1)).This study not only proposes an idea for promoting the cycling stability and rate capability of SnSe,but also paves the way for providing anodic materials with a stable structure for SIBs.
文摘Gas sensors play a vital role in monitoring environmental pollution for human health,safety,and the detection of various gasses in the environment.Nanostructured metal oxide thin films have been widely used in sensor applications owing to their unique properties.In this study,pure and gold(Au)doped nanostructured tungsten trioxide(WO_(3))films were deposited on glass substrates by electron beam evaporation at room temperature.The microstructure of the WO_(3) films changed from nanoflakes to nanorods upon variation of the wt%of Au.The sensing properties of WO_(3) based nanostructure films were measured using a computer-controlled system.The gas sensing results showed that the Au-doped WO_(3) films exhibited a higher sensitivity than the undoped films.The 15 wt%Au-doped WO_(3) nanostructure films showed high sensitivity towards ethanol and the response(sensitivity)value was 89.The response and recovery times for 15 wt%Au-doped WO_(3) were 8 and 10 s,respectively.
基金funding from the Australian Research Council under the Discovery Projec t(DP210100721).
文摘Developing highly efficient catalyst for the hydrogen evolution reaction(HER)and understanding their mecha-nism is crucial for establishing the hydrogen economy.Carbon-based materials are particularly attractive as HER catalysts because of their abundance and morphological variety.Herein,using density functional theory(DFT)calculations,we propose for the first time a virtual interface consisting of sp^(2) and sp^(3) orbitals of carbon,for acti-vating the intrinsically inert low-dimensional carbon toward the HER.This hybrid orbital interface is generated by pre-adsorbed hydrogen introduced by the partial hydrogenation of these low-dimensional carbon materials(C_(60),carbon nanotubes and graphene).The pre-adsorbed hydrogen can activate adjacent carbon atoms to become active sites for the HER.The best performance among these sites is comparable to that of the commercial Pt/C catalyst.Given that the partial hydrogenation of low-dimensional carbon has been experimentally realized,our work provides a simple yet novel concept for HER catalyst design.
基金supported by the National Natural Science Foundation of China(No.22102067).
文摘Zwitterionic polymers have attracted research attention in recent years owing to their unique molecular struc-tures.In the same repeat unit,positive and negative charges are simultaneously located on a pair of cationic and anionic groups;therefore,zwitterionic polymers have a large dipole moment and numerous charged groups.Al-though the molecular chain of the zwitterionic polymer can be maintained in an electrically neutral state overall,the coexistence of the oppositely charged groups confers extremely high polarity and excellent hydrophilicity to the polymer.At the same time,the electricality of the polymer can be further regulated by the environmental pH and salt ions,which greatly broadens the scope of applications in different fields.This review introduces various structures of zwitterionic polymers and analyzes the reasons why zwitterionic polymers exhibit pH responsive-ness,anti-polyelectrolyte effects,and superior electrical conductivity.The application fields are also summarized by generalizing the research status of zwitterionic polymers,including applications in antifouling coatings,drug delivery,wastewater treatment,and sensors,etc.
基金supported by the National Natural Science Foun-dation of China(No.22269010)the Jiangxi Provincial Natural Science Foundation(No.20224BAB214021)+1 种基金the Training Program for Academic and Technical Leaders of Major Disciplines in Jiangxi Province(No.20212BCJ23020)the Science and Technology Project of the Jiangxi Provincial Department of Education(No.GJJ211305).
文摘The development of MXene-based heterostructures for electrocatalysis has garnered significant attention owing to their potential as high-performance catalysts that play a pivotal role in hydrogen energy.Herein,we present a multistep strategy for the synthesis of a Ti_(3)C_(2) MXene ribbon/NiFePx@graphitic N-doped carbon(NC)heterostructure that enables the formation of three-dimensional(3D)Ti_(3)C_(2) MXene ribbon networks and bimetallic phosphide nanoarrays.With the assistance of HF etching and KOH shearing,the MXene sheets were successfully transformed into 3D MXene networks with interlaced MXene ribbons.Notably,a hydrothermal method,ion exchange route,and phosphorization process were used to anchor NiFeP_(x)@NC nanocubes derived from Ni(OH)_(2)/NiFe-based Prussian blue(NiFe-PB)onto the MXene ribbon network.The resulting MXene ribbon/NiFeP_(x)@NC heterostructure demonstrated enhanced oxygen evolution reaction(OER)activity,characterized by a low overpotential(164 mV at a current density of 10 mA cm^(-2))and a low Tafel slope(45 mV dec^(-1)).At the same time,the MXene ribbons/NiFeP_(x)@NC heterostructure exhibited outstanding long-term stability,with a 12 mV potential decay after 5000 cyclic voltammetry(CV)cycles.This study provides a robust pathway for the design of efficient MXene-based heterostructured electrocatalysts for water splitting.
基金This work was supported by BUPT Excellent Ph.D.Students Foun-dation(Grant CX2021317)the National Natural Science Foundation of China(Grant Nos.51972033,61905021,51802023 and 51802021)NSAF(Grant No.U1930403)and Beijing Youth Top-Notch Talent Sup-port Program.
文摘Characteristic construction is an important part of material data analysis.In the big data environment,the de-velopment of material data science will have implications for multidimensional data analysis methods.Among these,the machine learning method for multidimensional data models can be widely applied to material data types,including element ratios,atomic compositions,electronic arrangements,molecular structures,and energy distributions.For high-throughput computing materials,it is recommended in material data science to judge and extract the main characteristics influencing material properties and predict novel functional materials us-ing the discovered laws.Consequently,we considere the characteristic construction,learning prediction,feature extraction,and high-order analysis of computational materials as the main research purposes,and construct a composite analysis model of the material system by combining data preprocessing,data mining,data evaluation,and knowledge representation as the main steps of data analysis.This demonstrates that a method to comprehen-sively judge the properties of materials by constructing the characteristics of materials in different dimensions is essential.
