Experimental and theoretical studies on two-dimensional vanadium carbide hybrid nanomaterials derived from V_(4)AlC_(3) as excellent catalyst for MgH_(2)

Hydrogen is considered one of the most ideal future energy carriers.The safe storage and convenient transportation of hydrogen are key factors for the utilization of hydrogen energy.In the current investigation,two-dimensional vanadium carbide(VC) was prepared by an etching method using V_(4)AlC_(3) as a precursor and then employed to enhance the hydrogen storage properties of MgH_(2).The studied results indicate that VC-doped MgH_(2) can absorb hydrogen at room temperature and release hydrogen at 170℃. Moreover,it absorbs 5.0 wt.%of H_(2) within 9.8 min at 100℃ and desorbs 5.0 wt.% of H_(2) within 3.2 min at 300℃.The dehydrogenation apparent activation energy of VC-doped MgH_(2) is 89.3 ± 2.8 kJ/mol,which is far lower than that of additive-free MgH_(2)(138.5 ± 2.4 kJ/mol),respectively.Ab-initio simulations showed that VC can stretch Mg-H bonds and make the Mg-H bonds easier to break,which is responsible for the decrease of dehydrogenation temperature and conducive to accelerating the diffusion rate of hydrogen atoms,thus,the hydrogen storage properties of MgH_(2) are remarkable improved through addition of VC.

Corrigendum to“Atomic-scale electromagnetic theory bridging optics in microscopic world and macroscopic world”

The signs of the electric field markers in Figs.2 and 4 of the paper[Chin.Phys.B 32104211(2023)]have been corrected.These modifications do not affect the results derived in the paper.

SOLVING THE PROPAGATION OF ELECTROMAGNETIC WAVE IN A SIMPLE TWO-DIMENSIONALINHOMOGENEOUS MEDIUM BASED ON SYMPLECTIC GEOMETRICAL THEORY

A new symplectic geometrical high-frequency approximation method for solving the propagation of electromagnetic wave in the two-dimensional inhomogeneous medium is used in this paper. The propagating caustic problem of electromagnetic wave is translated into non-caustic problem by the coordinate transform on the symplectic space. The high-frequency approximation solution that includes the caustic region is obtained with the method combining with the geometrical optics. The drawback that the solution in the caustic region can not be obtained with geometrical optics is overcome by this method. The results coincide well with that of finite element method.

Two-dimensional analyses of delamination buckling of symmetrically cross-ply rectangular laminates

The conventional approach to analysis the buckling of rectangular laminates containing an embedded delamination subjected to the in-plane loading is to simplify the laminate as a beam-plate from which the predicted buckling load decreases as the length of the laminate increases. Two-dimensional analyses are employed in this paper by extending the one-dimensional model to take into consideration of the influence of the delamination width on the buckling performance of the laminates. The laminate is simply supported containing a through width delamination. A new parameterβ defined as the ratio of delamination length to delamination width is introduced with an emphasis on the influence of the delamination size. It is found that （i） when the ratio β is greater than one snap-through buckling prevails, the buckling load is determined by the delamination size and depth only; （ii） as the ratio β continues to increase, the buckling load will approach to a constant value. Solutions are verified with the well established results and are found in good agreement with the latter.

Finite Element Analysis to Two-Dimensional Nonlinear Sloshing Problems

A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal excitation is simulated by the finite element method. Comparisons between the two theories are made based on their numerical results. It is found that good agreement is obtained for the case of small amplitude oscillation and obvious differences occur for large amplitude excitation. Even though, the second order solution can still exhibit typical nonlinear features of nonlinear wave and can be used instead of the fully nonlinear theory.

Pseudohalide induced tunable electronic and excitonic properties in two-dimensional single-layer perovskite for photovoltaics and photoelectronic applications

Two-dimensional(2D) layered organic-inorganic hybrid perovskites have attracted much more attention for some applications than their three-dimensional(3D) perovskite counterparts due to their promising thermal and moisture stabilities.In particular, the 2D perovskite devices have shown better promise for optoelectronic applications.However, tunability of optoelectronic properties is often demanded to improve the device performance.Herein, we adopt a newly method to tune the electronic properties of 2D perovskite by introducing pseudohalide into the structure.In this work, we designed a pseudohalidesubstituted 2D perovskite by substituting the out-of-plane halide with pseudohalide and studied the electronic and excitonic properties of 2D-BA2MX4 and 2D-BA2MX2Ps2(M=Ge^(2+), Sn^(2+), and Pb^(2+);X=I;Ps=NCO, NCS, OCN, SCN, Se CN).We revealed the dependence of electronic properties including band gaps, composition of band edges, bonding characteristics, work functions, effective masses, and exciton binding energies on different pseudohalides substituted in 2D perovskite.Our results indicate that the substitution of pseudohalide in 2D perovskites is energetically favorable and can significantly affect the bonding characteristics as well as the CBM and VBM that often play major role in determining their performance in optoelectronic devices.It is expected that the pseudohalide substitution will be helpful in developing more advanced optoelectronic device based on 2D perovskite by optimizing band alignment and promoting charge extraction.

Two-dimensional equations for thin-films of ionic conductors

A theoretical model is developed for predicting both conduction and diffusion in thin-film ionic conductors or cables. With the linearized Poisson-Nernst-Planck(PNP)theory, the two-dimensional(2D) equations for thin ionic conductor films are obtained from the three-dimensional(3D) equations by power series expansions in the film thickness coordinate, retaining the lower-order equations. The thin-film equations for ionic conductors are combined with similar equations for one thin dielectric film to derive the 2D equations of thin sandwich films composed of a dielectric layer and two ionic conductor layers. A sandwich film in the literature, as an ionic cable, is analyzed as an example of the equations obtained in this paper. The numerical results show the effect of diffusion in addition to the conduction treated in the literature. The obtained theoretical model including both conduction and diffusion phenomena can be used to investigate the performance of ionic-conductor devices with any frequency.

Two-dimensional titanium carbonitride MXene as a highly efficient electrocatalyst for hydrogen evolution reaction

In this paper,we report,for the first time,on the electrochemical catalytic activity of 2D titanium carbonitride MXene for hydrogen evolution reaction(HER).According to our study,2D titanium carbonitride exhibited much higher electrocatalytic activity than its carbide analogues,achieving an onset overpotential of 53 mV and Tafel slope of 86 mV dec^(-1),superior to the titanium carbide with onset overpotential of 649 mV and Tafel slope of 303 mV dec^(-1).The obtained onset overpotential for 2D titanium carbonitride is lower than those of all the reported transition metal carbides MXene catalysts without additives,so far.Density functional theory calculations were conducted to further understand the electrochemical performance.The calculation results show that a greater number of occupied states are active for Ti_(3)CNO_(2),revealing free energy for the adsorption of atomic hydrogen closer to 0 than that of Ti_(3)C_(2)O_(2).Both experimental and calculation studies demonstrate the excellent electrocatalytic behavior of titanium carbonitride.The investigation of 2D titanium carbonitride opens up a promising paradigm for the conscious design of high-performance non-precious metal catalyst for hydrogen generation.

Topological aspect of disclinations in two-dimensional crystals

By using topological current theory, this paper studies the inner topological structure of disclinations during the melting of two-dimensional systems. From two-dimensional elasticity theory, it finds that there are topological currents for topological defects in homogeneous equation. The evolution of disclinations is studied, and the branch conditions for generating, annihilating, crossing, splitting and merging of disclinations are given.

First-principles study of a new BP_(2)two-dimensional material

Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2using the first principles method, and find a new PMM2 sheet.The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 e V, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials.

Stability analysis and control synthesis of uncertain Roesser-type discrete-time two-dimensional systems

We study the stability analysis and control synthesis of uncertain discrete-time two-dimensional（2D） systems.The mathematical model of the discrete-time 2D system is established upon the well-known Roesser model,and the uncertainty phenomenon,which appears typically in practical environments,is modeled by a convex bounded（polytope type） uncertain domain.The stability analysis and control synthesis of uncertain discrete-time 2D systems are then developed by applying the Lyapunov stability theory.In the processes of stability analysis and control synthesis,the obtained stability/stabilzaition conditions become less conservative by applying some novel relaxed techniques.Moreover,the obtained results are formulated in the form of linear matrix inequalities,which can be easily solved via standard numerical software.Finally,numerical examples are given to demonstrate the effectiveness of the obtained results.

Two-Dimensional Organometallic TM3–C12S12 Monolayers for Electrocatalytic Reduction of CO2

Organometallic nanosheets are a versatile platform for design of efficient electrocatalyst materials due to their high surface area and uniform dispersion of metal active sites.In this paper,we systematically investigate the electrocatalytic performance of the first transition metal series TM3–C12S12 monolayers on CO2 using spin-polarized density functional theory.The calculations show that M3–C12S12 exhibits excellent catalytic activity and selectivity in the catalytic reduction in CO2.The main reduction products of Sc,Ti,and Cr are CH4.V,Mn,Fe and Zn mainly produce HCOOH,and Co produces HCHO,while CO is the main product for Ni and Cu.For Sc,Ti,and Cr,the overpotentials are>0.7 V,while for V,Mn,Fe,Co,Ni,Cu,Zn,the overpotentials are very low and range from 0.27 to 0.47 V.Therefore,our results indicate that many of the M3–C12S12 monolayers are expected to be excellent and efficient CO2 reduction catalysts.

Atomic-scale electromagnetic theory bridging optics in microscopic world and macroscopic world

Atoms in the microscopic world are the basic building blocks of the macroscopic world. In this work, we construct an atomic-scale electromagnetic theory that bridges optics in the microscopic and macroscopic worlds. As the building block of the theory, we use the microscopic polarizability to describe the optical response of a single atom, solve the transport of electromagnetic wave through a single atomic layer under arbitrary incident angle and polarization of the light beam, construct the single atomic layer transfer matrix for light transport across the atomic layer. Based on this transfer matrix, we get the analytical form of the dispersion relation, refractive index, and transmission/reflection coefficient of the macroscopic medium. The developed theory can handle single-layer and few-layers of homogeneous and heterogeneous 2D materials, investigate homogeneous 2D materials with various vacancies or insertion atomic-layer defects, study compound 2D materials with a unit cell composed of several elements in both the lateral and parallel directions with respect to the light transport.

Elongated antiferromagnetic skyrmion in two-dimensional RuF_(4)

Two-dimensional(2D)antiferromagnetic(AFM)skyrmions are free from stray magnetic field and skyrmion Hall effect,and can be driven by a small current density up to a high speed,desirable for low-power spintronic applications.However,most 2D AFM skyrmions are realized in complex heterostructured materials,which impedes the dense integration of spintronic devices.Here,we propose that 2D AFM skyrmions can be achieved in ruthenium tetrafluoride(RuF_(4))monolayer using hybrid functional theory combined with atomistic spin dynamics simulations.Our study indicates that 2D RuF_(4)is dynamically stable and its nondegenerate vibration modes in optical branches are either Raman or infrared active.Furthermore,2D RuF_(4)acts as an indirect bandgap semiconductor with an out-of-plane AFM state.Notably,the presence of a weak Dzyaloshinskii-Moriya interaction in 2D RuF_(4)leads to a spin spiral ground state at low temperatures,enabling the formation of AFM skyrmions with possible length modulation by an external magnetic field.Our results give insight into 2D RuF_(4)and may provide an intriguing platform for 2D AFM skyrmion-based spintronic applications.

Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries:A DFT study

Nowadays,lithium-ion batteries(LIBs)play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids.However,the current performance of lithium-ion batteries has been unable to meet the growing expectations of society and scientific community.Herein,we have synthetically investigated availability of 2D Ni-TABQ monolayer as anode based on DFT for LIBs applications.Our findings have demonstrated that 2D Ni-TABQ monolayer is a semiconductor with a small band gap of 0.2 eV,which suggest that the electronic property of 2D Ni-TABQ monolayer would take place an evident shift from semiconductor property to metallic property after Li adsorption.Furthermore,we checked the stability of 2D Ni-TABQ monolayer and investigated the viability of exfoliation from bulk multilayer Ni-TABQ to form 2D Ni-TABQ monolayer in the light of exfoliation energy and binding energy.We continuously studied electrochemical properties of 2D Ni-TABQ monolayer with respect of theoretical specific capacity,Li-ion diffusion barriers and open-circuit voltage.During the charging process,2D Ni-TABQ monolayer can achieve a high specific capacity of 722 m Ah/g with an open-circuit voltage range from 1.12 V to 0.22 V.These aforementioned results make the 2D Ni-TABQ monolayer a promising anode for LIBs.

Teleparallel equivalent theory of (1+1)-dimensional gravity

A theory of （1＋1）-dimensional gravity is constructed on the basis of the teleparallel equivalent of general relativity. The fundamental field variables are the tetrad fields ei^μ and the gravity is attributed to the torsion. A dilatonic spherically symmetric exact solution of the gravitational field equations characterized by two parameters M and Q is derived. The energy associated with this solution is calculated using the two-dimensional gravitational energy- momentum formula.

Anisotropic phonon thermal transport in two-dimensional layered materials

Two-dimensional layered materials(2DLMs)have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical properties.Different members of 2DLMs exhibit unique anisotropic electrical,optical,and thermal properties,fundamentally related to their crystal structure.Among them,directional heat transfer plays a vital role in the thermal management of electronic devices.Here,we use density functional theory calculations to investigate the thermal transport properties of representative layered materials:β-InSe,γ-InSe,MoS2,and h-BN.We found that the lattice thermal conductivities ofβ-InSe,γ-InSe,MoS_(2),and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4,9.4,64.9,and 107.7,respectively.The analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal transport.Furthermore,the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic masses.Our findings provide a fundamental physical understanding of the anisotropic thermal transport in layered materials.We hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.

Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca_(2)N

Two-dimensional electride Ca_(2)N has strong electron transfer ability and low work function,which is a potential candidate for hydrogen evolution reaction(HER)catalyst.In this work,based on density functional theory calculations,we adopt two strategies to improve the HER catalytic activity of Ca_(2)N monolayer:introducing Ca or N vacancy and doping transition metal atoms(TM,refers to Ti,V,Cr,Mn,Fe,Zr,Nb,Mo,Ru,Hf,Ta and W).Interestingly,the Gibbs free energyΔG_(H*)of Ca_(2)N monolayer after introducing N vacancy is reduced to-0.146 e V,showing good HER catalytic activity.It is highlighted that,the HER catalytic activity of Ca_(2)N monolayer can be further enhanced with TM doping,the Gibbs free energyΔG_(H*)of single Mo and double Mn doped Ca_(2)N are predicted to be 0.119 and 0.139 e V,respectively.The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca_(2)N monolayer.

Piezoelectricity in two-dimensional group-Ill monochalcogenides

It is found that several layer-phase group-III monochalcogenides, including GaS, GaSe, and InSe, are piezoelectric in their monolayer form. First-principles calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe, and InSe （2.06, 2.30, and 1.46 pm-V-1） are of the same order of magnitude as previously discovered two-dimensional （2D） piezoelectric materials such as boron nitride （BN） and MoS2 monolayers. This study therefore indicates that a strong piezoelectric response can be obtained in a wide range of two-dimensional materials with broken inversion symmetry. The co-existence of piezoelectricity and superior photo-sensitivity in these monochalcogenide monolayer semiconductors means they have the potential to allow for the integration of electromechanical and optical sensors on the same material platform.

Water hammer prediction and control:the Green's function method

By Green＇s function method we show that the water hammer （WH） can be analytically predicted for both laminar and turbulent flows （for the latter, with an eddy vis- cosity depending solely on the space coordinates）, and thus its hazardous effect can be rationally controlled and mini- mized. To this end, we generalize a laminar water hammer equation of Wang et al. （J. Hydrodynamics, B2, 51, 1995） to include arbitrary initial condition and variable viscosity, and obtain its solution by Green＇s function method. The pre- dicted characteristic WH behaviors by the solutions are in excellent agreement with both direct numerical simulation of the original governing equations and, by adjusting the eddy viscosity coefficient, experimentally measured turbulent flow data. Optimal WH control principle is thereby constructed and demonstrated.