Electronic structure and spin state regulation of vanadium nitride via a sulfur doping strategy toward flexible zinc-air batteries

Owing to the distinctive structural characteristics,vanadium nitride(VN)is highly regarded as a catalyst for oxygen reduction reaction(ORR)in zinc-air batteries(ZABs).However,VN exhibits limited intrinsic ORR activity due to the weak adsorption ability to O-containing species.Here,the S-doped VN anchored on N,S-doped multi-dimensional carbon(S-VN/Co/NS-MC)was constructed using the solvothermal and in-situ doping methods.Incorporating sulfur atoms into VN species alters the electron spin state of vanadium in the S-VN/Co/NS-MC for regulating the adsorption energy of vanadium sites to oxygen molecules.The introduced sulfur atoms polarize the V 3d_(z)^(2) electrons,shifting spin-down electrons closer to the Fermi level in the S-VN/Co/NS-MC.Consequently,the introduction of sulfur atoms into VN species enhances the adsorption energy of vanadium sites for oxygen molecules.The*OOH dissociation transitions from being unspontaneous on the VN surface to a spontaneous state on the S-doped VN surface.Then,the ORR barrier on the S-VN/Co/NS-MC surface is reduced.The S-VN/Co/NS-MC demonstrates a higher half-wave potential and limiting current density compared to the VN/Co/N-MC.The S-VN/Co/NS-MC-based liquid ZABs display a power density of 195.7 m W cm^(-2),a specific capacity of 815.7 m A h g^(-1),and a cycling stability exceeding 250 h.The S-VN/Co/NS-MC-based flexible ZABs are successfully employed to charge both a smart watch and a mobile phone.This approach holds promise for advancing the commercial utilization of VN-based catalysts in ZABs.

The Crystal Structure Study of CaSrFe0.75Co0.75Mn0.5O6−δ by Neutron Diffraction

The crystal structure of CaSrFe0.75Co0.75Mn0.5O6−δ is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75Co0.75Mn0.5O6−δ, with potential implications for its applications in various technological and scientific domains.

Collisional Line Assignments and Hyperfine Structure Interpretation in Cs22^3△1g State

Accurately known energy level structure of the A＇∑u＋b3 IIu complex of states from a recent global de-perturbation of these states has enabled additional assignments of 140 perturbation facilitated infrared-infrared double resonance （PFIIDR） transitions to the 2^3△1g state from collisionally populated intermediate 1 ＋ A Eu levels. Together with the 221 previously observed 2^3△1g←A1∑u＋←X1∑g＋ Eu X Eg double resonance lines [J. Chem. Phys. 128, 204313 （2008）], molecular constants and the Rydberg-Klein-Rees potential energy curve of the 23△1g state have been recalculated （excluding 54 perturbed levels）. The centrifugal distortion constant has been determined and agrees well with the value calculated based on standard empirical formulas. The hyperfine structure of the 23△1g state, which has not resolved in our sub-Doppler excitation spectra of the 23△1g state, has been interpreted with a preliminary simulation.

STUDY OF REENGINEERING THE STOCK EQUITY STRUCTURE IN CHINESE STATE-OWNED ENTERPRISE REFORM

In this paper,it is first briefly described the basic situation and current policies of state owned enterprise reform in China.Then the major issues in the reform process are identified,the possible solutions in terms of reengineering stock equity structure and state share circulation are discussed,and finally some suggestions are made for the further state owned enterprise reform.Basing on the theory on the modern corporation system,relevant experiences of market economy nations and the practice of Chinese enterprise system reform.The approaches to determine the proportion of state share in the future corporations are proposed.Since the public ownership is not ideologically appropriate,the establishment of social security fund and mutual fund investment companies are suggested as new and acceptable pattern of public ownership.It is believed that these companies will be the major institutional shareholders in the future corporations.Their stock equity structure would mainly consist of institutional shareholders,which will be both consistent with international norms of modern corporations and with socialist public ownership with Chinese characteristics.

The States-of-arts and Key Scientific Issues on Durability Research of Concrete Structures

Concrete has traditionally been regarded as a durable material requiring little or no maintenance. However, over the past several decades, a number of durability related problems have emerged and stimulated research into the factors relating to concrete durability globally. The challenge now facing practicing engineers is how to design and build structures that not only satisfy the specified structural requirements, but also achieve the performance levels required from a durability standpoint. Research works on concrete structural durability have been widely reported in the literature over the last several decades. In this paper, reviews of four stages of research work on durability, i e, environments, materials, components, and structures, were presented. Afterwards, the key scientific issues in this field were also pointed out.

Geometric Structures of Stable Time-Variant State Feedback Systems

A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.

Estimation Method of State-of-Charge For Lithium-ion Battery Used in Hybrid Electric Vehicles Based on Variable Structure Extended Kalman Filter

Since the main power source of hybrid electric vehicle（HEV） is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge（SOC） estimation has attracted great attention in the area of HEV.However,the value of SOC estimation could not be greatly precise so that the running performance of HEV is greatly affected.A variable structure extended kalman filter（VSEKF）-based estimation method,which could be used to analyze the SOC of lithium-ion battery in the fixed driving condition,is presented.First,the general lower-order battery equivalent circuit model（GLM）,which includes column accumulation model,open circuit voltage model and the SOC output model,is established,and the off-line and online model parameters are calculated with hybrid pulse power characteristics（HPPC） test data.Next,a VSEKF estimation method of SOC,which integrates the ampere-hour（Ah） integration method and the extended Kalman filter（EKF） method,is executed with different adaptive weighting coefficients,which are determined according to the different values of open-circuit voltage obtained in the corresponding charging or discharging processes.According to the experimental analysis,the faster convergence speed and more accurate simulating results could be obtained using the VSEKF method in the running performance of HEV.The error rate of SOC estimation with the VSEKF method is focused in the range of 5% to 10% comparing with the range of 20% to 30% using the EKF method and the Ah integration method.In Summary,the accuracy of the SOC estimation in the lithium-ion battery cell and the pack of lithium-ion battery system,which is obtained utilizing the VSEKF method has been significantly improved comparing with the Ah integration method and the EKF method.The VSEKF method utilizing in the SOC estimation in the lithium-ion pack of HEV can be widely used in practical driving conditions.

Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters

With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC（n = 2-7） configurations have been searched and calculated by improved minimum energy paths（MEPs） by setting ＂imaging product＂.A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 ＋ C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.

ONE-CELL-STATE METHOD FOR DETERMINATION OF ELECTRONIC STRUCTURE OF INTERMETALLIC COMPOUNDS

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Topological edge states and electronic structures of a 2D topological insulator: Single-bilayer Bi (111)

Providing the strong spin-orbital interaction, Bismuth is the key element in the family of three-dimensional topological insulators. At the same time, Bismuth itself also has very unusual behavior, existing from the thinnest unit to bulk crystals. Ultrathin Bi （111） bilayers have been theoretically proposed as a two-dimensional topological insulator. The related experimental realization achieved only recently, by growing Bi （111） ultrathin bilayers on topological insulator Bi2Te3 or Bi2Se3 substrates. In this review, we started from the growth mode of Bi （111） bilayers and reviewed our recent progress in the studies of the electronic structures and the one-dimensional topological edge states using scanning tunneling microscopy/spectroscopy （STM/STS）, angle-resolved photoemission spectroscopy （ARPES）, and first principles calculations.

Damage Assessment of Reinforced Concrete Structures through Damage Indices:A State-of-the-Art Review

Due to the developments of computer science and technology in recent years,computer models and numerical simulations for large and complicated structures can be done.Among the vast information and results obtained from the analysis and simulations,the damage performance is of great importance since this damage might cause enormous losses for society and humanity,notably in cases of severe damage occurring.One of the most effective tools to handle the results about the damage performance of the structure is the damage index(DI)together with the damage states,which are used to correlate the damage indices with the damage that occurred in the actual structures.Numbers of damage indices proposed and developed rely on the fact that the damage causes noticeable changes in the structural and dynamic properties of the structural components or the whole structure.Therefore,this study presents a comprehensive review of the damage assessment of Reinforced Concrete(RC)structures.It presents step by step the development of the damage indices that are most widely used to estimate the performance of structural components in the structure and subsequently assess the damage degree of such these structures either based on the structural properties or dynamic properties of the structure.Also,several damage states have been introduced to estimate the performance level of the structure.Finally,case studies,methodologies,and applications on the damage assessment of RC structures are reviewed and presented.

The stress state of geological structure and mining dynamic disaster in Fuxin basin

Further evidences show that most mining dynamic disasters are mainly oc- curred nearby NNE and near SN geological structures.In-situ stress measurement in Fuxin basin shows that the orientation of major compressed stress is near EW.At this stress field,geological structures with deferent strike have deferent stress state and dis- place mode.NNE and near SN geological structures are compressed to thrust and come into being high stress zone.NWW and NEE geological structures are tensile to separate and not prone to being low stress zone.NW structure is intervenient of them.So NEE and near SN structures are easy to occurre mining dynamic disasters and NWW and NEE structures is 'safety' comparatively.The mining dynamic disaster is controlled by stress state of geologic structure,which is determined by its strike.

Effect of the Structure and Valence State on the Properties of VO_2 Thin Films

VO 2 thin films with good switching properties were prepared by controlling the annealing time and the annealing temperature in a vacuum system. The structural, optical and electrical properties of the samples were characterized by using XRD、XPS、UV-VIS and electrical measurements. The switching parameters of VO 2 thin film were investigated too. The results indicate that before and after phase transition the resistance of VO 2 thin films changes about three orders of magnitude, the variation of film transmittance of 40 % has been carried out with the absorptivity switching velocity of about 0.260 7 /min at 900 nm . The structural property of samples has been improved but the phase-transition properties have been decreased by increasing the annealing time and annealing temperature. The valence of V ions and the structure of samples have great effect on phase transition properties of VO 2 thin films. Discussion on the effects of annealing time and annealing temperature on the phase-transition temperature and hysteresis width shows that the best reasonable annealing time and annealing temperature can be achieved.

Characterization of Interface State Density of Ni/p-GaN Structures by Capacitance/Conductance-Voltage-Frequency Measurements

For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage （C-V） and conductance-frequency-voltage （G-f-V） measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance （Rs） on high-frequency （SMHz） capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.

The 5αcondensate state in 20Ne

Theclustering phenomenon,in which nucleons are arranged intoparticles(4 He nuclei)within a nuclear system,is one of the most intriguing aspects of nuclear structure.It has been observed in various light nuclei,such as^(8)Be,^(12)C,^(16)O,and^(20)Ne,and is responsible for many exotic and fascinating phenomena,such as the Hoyle state in^(12)C,which plays an essential role in stellar nucleosynthesis[1-6]as well as in heavy-ion collisions[7-9].

Latice Deformation and Meso-Phase Structure in Poly(Ethylene Terephthalate)From Solid State Coextrusion

The development of crystalline and Meso-phase structure by solid state extrusion from50℃ to 90℃ is studied for PET. The unit cell parameters of stress-induced crystallites inextrudates are determined as a function of extrusion draw ratio (EDR), and

A review of Al-based material dopants for high-performance solid state lithium metal batteries

As the world transitions to green energy, there is a growing focus among many researchers on the requirement for high-efficient and safe batteries. Solid-state lithium metal batteries(SSLMBs) have emerged as a promising alternative to traditional liquid lithium-ion batteries(LIBs), offering higher energy density, enhanced safety, and longer lifespan. The rise of SSLMBs has brought about a transformation in energy storage, with aluminum(Al)-based material dopants playing a crucial role in advancing the next generation of batteries. The review highlights the significance of Al-based material dopants in SSLMBs applications, particularly its contributions to solid-state electrolytes(SSEs), cathodes, anodes,and other components of SSLMBs. Some studies have also shown that Al-based material dopants effectively enhance SSE ion conductivity, stabilize electrode and SSE interfaces, and suppress lithium dendrite growth, thereby enhancing the electrochemical performance of SSLMBs. Despite the above mentioned progresses, there are still problems and challenges need to be addressed. The review offers a comprehensive insight into the important role of Al in SSLMBs and addresses some of the issues related to its applications, endowing valuable support for the practical implementation of SSLMBs.

THE INFLUENCE OF HEAT TREATMENT ON STRUCTURES OF THE AGGREGATED STATE OF POLYAMIDE-1010

The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.

THE AUTOMATIC GENERATION OF LIMIT STATE FUNCTION OF HINGED STRUCTURE

In this paper, the theorem of structure continual variation of truss structure in the analysis of structure reliability is derived, and it is used to generate limit state function automatically. We can avoid repeated assembly of global stiffness matrix and repeated inverse operations of the matrix caused by constant changes of structure topology. A new criterion of degenerate of the structure into mechanism is introduced. The calculation examples are satisfactory.

The Electronic and Lattice Structures of the Ground and the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.